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

C28H23F6N3O — CID 11318556

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[(dimethylamino)methyl]-4-phenylquinoline-3-carboxamide
SMILESCN(C)Cc1nc2ccccc2c(-c2ccccc2)c1C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H23F6N3O/c1-37(2)16-23-25(24(18-8-4-3-5-9-18)21-10-6-7-11-22(21)36-23)26(38)35-15-17-12-19(27(29,30)31)14-20(13-17)28(32,33)34/h3-14H,15-16H2,1-2H3,(H,35,38)
InChIKeyWLUJISQNPCWVHU-UHFFFAOYSA-N
MW531.50 g/mol
LogP6.93
Rot. Bonds6

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

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[(dimethylamino)methyl]-4-phenylquinoline-3-carboxamide (PubChem CID 11318556) has the molecular formula C28H23F6N3O and a molecular weight of 531.50 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[(dimethylamino)methyl]-4-phenylquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[(dimethylamino)methyl]-4-phenylquinoline-3-carboxamide
PubChem CID11318556
Molecular FormulaC28H23F6N3O
Molecular Weight531.50 g/mol
Exact Mass531.17
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[(dimethylamino)methyl]-4-phenylquinoline-3-carboxamide
SMILESCN(C)Cc1nc2ccccc2c(-c2ccccc2)c1C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H23F6N3O/c1-37(2)16-23-25(24(18-8-4-3-5-9-18)21-10-6-7-11-22(21)36-23)26(38)35-15-17-12-19(27(29,30)31)14-20(13-17)28(32,33)34/h3-14H,15-16H2,1-2H3,(H,35,38)
InChIKeyWLUJISQNPCWVHU-UHFFFAOYSA-N
XLogP6.93
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.50
LogP ≤ 56.93
H-Bond Donors ≤ 51
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-[(dimethylamino)methyl]-4-phenylquinoline-3-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[(dimethylamino)methyl]-4-phenylquinoline-3-carboxamide (CID 11318556) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[(dimethylamino)methyl]-4-phenylquinoline-3-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[(dimethylamino)methyl]-4-phenylquinoline-3-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[(dimethylamino)methyl]-4-phenylquinoline-3-carboxamide is CN(C)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-[(dimethylamino)methyl]-4-phenylquinoline-3-carboxamide?
The InChIKey is WLUJISQNPCWVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F6N3O/c1-37(2)16-23-25(24(18-8-4-3-5-9-18)21-10-6-7-11-22(21)36-23)26(38)35-15-17-12-19(27(29,30)31)14-20(13-17)28(32,33)34/h3-14H,15-16H2,1-2H3,(H,35,38).
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[(dimethylamino)methyl]-4-phenylquinoline-3-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[(dimethylamino)methyl]-4-phenylquinoline-3-carboxamide has a molecular weight of 531.50 g/mol, XLogP of 6.93, 6 rotatable bonds, 1 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-[(dimethylamino)methyl]-4-phenylquinoline-3-carboxamide is sourced from PubChem (CID 11318556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).