Tert-butyl 4-[[4-[[6-(6-chloropyrimidin-4-yl)oxynaphthalene-1-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (HCID 86624935)

Substructure search Find similar structures

Basic information

Standard SMILES: CC(C)(C)OC(=O)N1CCN(Cc2ccc(NC(=O)c3cccc4cc(Oc5cc(Cl)ncn5)ccc34)cc2C(F)(F)F)CC1
InChIKey: MBMLJRAFKKWVET-UHFFFAOYSA-N
Molecular formula: C32H31ClF3N5O4
Average molar mass: 642.1 g/mol
Monoisotopic mass: 641.2016667

Names & identifiers

Preferred name: Tert-butyl 4-[[4-[[6-(6-chloropyrimidin-4-yl)oxynaphthalene-1-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
IUPAC: tert-butyl 4-[[4-[[6-(6-chloropyrimidin-4-yl)oxynaphthalene-1-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

Names & synonyms

SCHEMBL2434125MBMLJRAFKKWVET-UHFFFAOYSA-Ntert-butyl 4-[[4-[[6-(6-chloropyrimidin-4-yl)oxynaphthalene-1-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

Database identifiers

PubChem CID: 86624935

Properties

Computed structural properties

XLogP: 6.5
Topological polar surface area: 96.9 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 10
Rotatable bonds: 8
Heavy atoms: 45
Formal charge: 0
Complexity: 1,010

Related reactions

2 records

New reaction record

HRID 102071As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 2336808As productTraining data from https://doi.org/10.1039/C8SC04228D (10/10)

Compound notes

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