2-(aminomethyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-phenylquinoline-3-carboxamide

C27H21F6N3O — CID 11295303

IUPAC2-(aminomethyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-phenylquinoline-3-carboxamide
SMILESCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(CN)nc2ccccc2c1-c1ccccc1
InChIInChI=1S/C27H21F6N3O/c1-36(15-16-11-18(26(28,29)30)13-19(12-16)27(31,32)33)25(37)24-22(14-34)35-21-10-6-5-9-20(21)23(24)17-7-3-2-4-8-17/h2-13H,14-15,34H2,1H3
InChIKeyBQDJZPXUORQZMS-UHFFFAOYSA-N
MW517.47 g/mol
LogP6.67
Rot. Bonds5

About 2-(aminomethyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-phenylquinoline-3-carboxamide

2-(aminomethyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-phenylquinoline-3-carboxamide (PubChem CID 11295303) has the molecular formula C27H21F6N3O and a molecular weight of 517.47 g/mol. Its IUPAC name is 2-(aminomethyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-phenylquinoline-3-carboxamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-phenylquinoline-3-carboxamide
PubChem CID11295303
Molecular FormulaC27H21F6N3O
Molecular Weight517.47 g/mol
Exact Mass517.16
IUPAC Name2-(aminomethyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-phenylquinoline-3-carboxamide
SMILESCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(CN)nc2ccccc2c1-c1ccccc1
InChIInChI=1S/C27H21F6N3O/c1-36(15-16-11-18(26(28,29)30)13-19(12-16)27(31,32)33)25(37)24-22(14-34)35-21-10-6-5-9-20(21)23(24)17-7-3-2-4-8-17/h2-13H,14-15,34H2,1H3
InChIKeyBQDJZPXUORQZMS-UHFFFAOYSA-N
XLogP6.67
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.47
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(aminomethyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-phenylquinoline-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-phenylquinoline-3-carboxamide?
The IUPAC name of 2-(aminomethyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-phenylquinoline-3-carboxamide (CID 11295303) is 2-(aminomethyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-phenylquinoline-3-carboxamide.
What is the SMILES notation for 2-(aminomethyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-phenylquinoline-3-carboxamide?
The canonical SMILES for 2-(aminomethyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-phenylquinoline-3-carboxamide is CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(CN)nc2ccccc2c1-c1ccccc1.
What is the InChIKey of 2-(aminomethyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-phenylquinoline-3-carboxamide?
The InChIKey is BQDJZPXUORQZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F6N3O/c1-36(15-16-11-18(26(28,29)30)13-19(12-16)27(31,32)33)25(37)24-22(14-34)35-21-10-6-5-9-20(21)23(24)17-7-3-2-4-8-17/h2-13H,14-15,34H2,1H3.
What are the key properties of 2-(aminomethyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-phenylquinoline-3-carboxamide?
2-(aminomethyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-phenylquinoline-3-carboxamide has a molecular weight of 517.47 g/mol, XLogP of 6.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-phenylquinoline-3-carboxamide is sourced from PubChem (CID 11295303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).