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

C27H21F6N3O — CID 11352855

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(methylaminomethyl)-4-phenylquinoline-3-carboxamide
SMILESCNCc1nc2ccccc2c(-c2ccccc2)c1C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H21F6N3O/c1-34-15-22-24(23(17-7-3-2-4-8-17)20-9-5-6-10-21(20)36-22)25(37)35-14-16-11-18(26(28,29)30)13-19(12-16)27(31,32)33/h2-13,34H,14-15H2,1H3,(H,35,37)
InChIKeyKUPDICLCUUMCDF-UHFFFAOYSA-N
MW517.47 g/mol
LogP6.59
Rot. Bonds6

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

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(methylaminomethyl)-4-phenylquinoline-3-carboxamide (PubChem CID 11352855) has the molecular formula C27H21F6N3O and a molecular weight of 517.47 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(methylaminomethyl)-4-phenylquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(methylaminomethyl)-4-phenylquinoline-3-carboxamide
PubChem CID11352855
Molecular FormulaC27H21F6N3O
Molecular Weight517.47 g/mol
Exact Mass517.16
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(methylaminomethyl)-4-phenylquinoline-3-carboxamide
SMILESCNCc1nc2ccccc2c(-c2ccccc2)c1C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H21F6N3O/c1-34-15-22-24(23(17-7-3-2-4-8-17)20-9-5-6-10-21(20)36-22)25(37)35-14-16-11-18(26(28,29)30)13-19(12-16)27(31,32)33/h2-13,34H,14-15H2,1H3,(H,35,37)
InChIKeyKUPDICLCUUMCDF-UHFFFAOYSA-N
XLogP6.59
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.47
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(methylaminomethyl)-4-phenylquinoline-3-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(methylaminomethyl)-4-phenylquinoline-3-carboxamide (CID 11352855) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(methylaminomethyl)-4-phenylquinoline-3-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(methylaminomethyl)-4-phenylquinoline-3-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(methylaminomethyl)-4-phenylquinoline-3-carboxamide is CNCc1nc2ccccc2c(-c2ccccc2)c1C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(methylaminomethyl)-4-phenylquinoline-3-carboxamide?
The InChIKey is KUPDICLCUUMCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F6N3O/c1-34-15-22-24(23(17-7-3-2-4-8-17)20-9-5-6-10-21(20)36-22)25(37)35-14-16-11-18(26(28,29)30)13-19(12-16)27(31,32)33/h2-13,34H,14-15H2,1H3,(H,35,37).
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(methylaminomethyl)-4-phenylquinoline-3-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(methylaminomethyl)-4-phenylquinoline-3-carboxamide has a molecular weight of 517.47 g/mol, XLogP of 6.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(methylaminomethyl)-4-phenylquinoline-3-carboxamide is sourced from PubChem (CID 11352855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).