4-{4-(3-chloro-4-fluoro-phenyl)-6-[4-(3-trifluoromethyl-pyridin-2-yl)-piperazin-1-yl]-pyrimidin-2-yl}-3,6-dihydro-2H-pyridine-1-carboxylic acid tert-butyl ester

HCID 57761075
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Basic information

Standard SMILES
CC(C)(C)OC(=O)N1CC=C(c2nc(-c3ccc(F)c(Cl)c3)cc(N3CCN(c4ncccc4C(F)(F)F)CC3)n2)CC1
InChIKey
KKRJNEPHDQSPEW-UHFFFAOYSA-N
Molecular formula
C30H31ClF4N6O2
Average molar mass
619.1 g/mol
Monoisotopic mass
618.2133146

Names & identifiers

Preferred name
4-{4-(3-chloro-4-fluoro-phenyl)-6-[4-(3-trifluoromethyl-pyridin-2-yl)-piperazin-1-yl]-pyrimidin-2-yl}-3,6-dihydro-2H-pyridine-1-carboxylic acid tert-butyl ester
IUPAC
tert-butyl 4-[4-(3-chloro-4-fluorophenyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

Names & synonyms

4-{4-(3-chloro-4-fluoro-phenyl)-6-[4-(3-trifluoromethyl-pyridin-2-yl)-piperazin-1-yl]-pyrimidin-2-yl}-3,6-dihydro-2H-pyridine-1-carboxylic acid tert-butyl esterSCHEMBL3878518

Database identifiers

PubChem CID
57761075

Properties

Computed structural properties

XLogP
5.9
Topological polar surface area
74.7 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
11
Rotatable bonds
6
Heavy atoms
43

Related reactions

1 records
New reaction record

Compound notes

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