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

C26H18F6N2O — CID 11409185

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-4-phenylquinoline-3-carboxamide
SMILESCc1nc2ccccc2c(-c2ccccc2)c1C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H18F6N2O/c1-15-22(23(17-7-3-2-4-8-17)20-9-5-6-10-21(20)34-15)24(35)33-14-16-11-18(25(27,28)29)13-19(12-16)26(30,31)32/h2-13H,14H2,1H3,(H,33,35)
InChIKeyOMTBQCJYPXKIRM-UHFFFAOYSA-N
MW488.43 g/mol
LogP7.18
Rot. Bonds4

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

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-4-phenylquinoline-3-carboxamide (PubChem CID 11409185) has the molecular formula C26H18F6N2O and a molecular weight of 488.43 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-4-phenylquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-4-phenylquinoline-3-carboxamide
PubChem CID11409185
Molecular FormulaC26H18F6N2O
Molecular Weight488.43 g/mol
Exact Mass488.13
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-4-phenylquinoline-3-carboxamide
SMILESCc1nc2ccccc2c(-c2ccccc2)c1C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H18F6N2O/c1-15-22(23(17-7-3-2-4-8-17)20-9-5-6-10-21(20)34-15)24(35)33-14-16-11-18(25(27,28)29)13-19(12-16)26(30,31)32/h2-13H,14H2,1H3,(H,33,35)
InChIKeyOMTBQCJYPXKIRM-UHFFFAOYSA-N
XLogP7.18
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.43
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-4-phenylquinoline-3-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-4-phenylquinoline-3-carboxamide (CID 11409185) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-4-phenylquinoline-3-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-4-phenylquinoline-3-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-4-phenylquinoline-3-carboxamide is Cc1nc2ccccc2c(-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-methyl-4-phenylquinoline-3-carboxamide?
The InChIKey is OMTBQCJYPXKIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F6N2O/c1-15-22(23(17-7-3-2-4-8-17)20-9-5-6-10-21(20)34-15)24(35)33-14-16-11-18(25(27,28)29)13-19(12-16)26(30,31)32/h2-13H,14H2,1H3,(H,33,35).
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-4-phenylquinoline-3-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-4-phenylquinoline-3-carboxamide has a molecular weight of 488.43 g/mol, XLogP of 7.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-4-phenylquinoline-3-carboxamide is sourced from PubChem (CID 11409185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).