7-chloro-3-(2,2,2-trifluoroacetyl)-6-[4-(2,2,2-trifluoroethyl-aminocarbonyl)-benzylamino]-2,3,4,5-tetrahydro-1H-benzo[d]azepine

HCID 86629617
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Basic information

Standard SMILES
O=C(NCC(F)(F)F)c1ccc(CNc2c(Cl)ccc3c2CCN(C(=O)C(F)(F)F)CC3)cc1
InChIKey
XBYPOGOVOOMENP-UHFFFAOYSA-N
Molecular formula
C22H20ClF6N3O2
Average molar mass
507.9 g/mol
Monoisotopic mass
507.1148236

Names & identifiers

Preferred name
7-chloro-3-(2,2,2-trifluoroacetyl)-6-[4-(2,2,2-trifluoroethyl-aminocarbonyl)-benzylamino]-2,3,4,5-tetrahydro-1H-benzo[d]azepine
IUPAC
4-[[[7-chloro-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]methyl]-N-(2,2,2-trifluoroethyl)benzamide

Names & synonyms

7-chloro-3-(2,2,2-trifluoroacetyl)-6-[4-(2,2,2-trifluoroethyl-aminocarbonyl)-benzylamino]-2,3,4,5-tetrahydro-1H-benzo[d]azepineSCHEMBL2370033

Database identifiers

PubChem CID
86629617

Properties

Computed structural properties

XLogP
5.3
Topological polar surface area
61.4 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
9
Rotatable bonds
5
Heavy atoms
34

Related reactions

2 records
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Compound notes

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