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

C27H20F6N2O — CID 11225834

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N,2-dimethyl-4-phenylquinoline-3-carboxamide
SMILESCc1nc2ccccc2c(-c2ccccc2)c1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H20F6N2O/c1-16-23(24(18-8-4-3-5-9-18)21-10-6-7-11-22(21)34-16)25(36)35(2)15-17-12-19(26(28,29)30)14-20(13-17)27(31,32)33/h3-14H,15H2,1-2H3
InChIKeyCEKXKDBQOLAVMC-UHFFFAOYSA-N
MW502.46 g/mol
LogP7.52
Rot. Bonds4

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

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N,2-dimethyl-4-phenylquinoline-3-carboxamide (PubChem CID 11225834) has the molecular formula C27H20F6N2O and a molecular weight of 502.46 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N,2-dimethyl-4-phenylquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N,2-dimethyl-4-phenylquinoline-3-carboxamide
PubChem CID11225834
Molecular FormulaC27H20F6N2O
Molecular Weight502.46 g/mol
Exact Mass502.15
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N,2-dimethyl-4-phenylquinoline-3-carboxamide
SMILESCc1nc2ccccc2c(-c2ccccc2)c1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H20F6N2O/c1-16-23(24(18-8-4-3-5-9-18)21-10-6-7-11-22(21)34-16)25(36)35(2)15-17-12-19(26(28,29)30)14-20(13-17)27(31,32)33/h3-14H,15H2,1-2H3
InChIKeyCEKXKDBQOLAVMC-UHFFFAOYSA-N
XLogP7.52
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.46
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N,2-dimethyl-4-phenylquinoline-3-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N,2-dimethyl-4-phenylquinoline-3-carboxamide (CID 11225834) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N,2-dimethyl-4-phenylquinoline-3-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N,2-dimethyl-4-phenylquinoline-3-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N,2-dimethyl-4-phenylquinoline-3-carboxamide is Cc1nc2ccccc2c(-c2ccccc2)c1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N,2-dimethyl-4-phenylquinoline-3-carboxamide?
The InChIKey is CEKXKDBQOLAVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F6N2O/c1-16-23(24(18-8-4-3-5-9-18)21-10-6-7-11-22(21)34-16)25(36)35(2)15-17-12-19(26(28,29)30)14-20(13-17)27(31,32)33/h3-14H,15H2,1-2H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N,2-dimethyl-4-phenylquinoline-3-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N,2-dimethyl-4-phenylquinoline-3-carboxamide has a molecular weight of 502.46 g/mol, XLogP of 7.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N,2-dimethyl-4-phenylquinoline-3-carboxamide is sourced from PubChem (CID 11225834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).