N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(pyridin-3-ylmethyl)quinoline-3-carboxamide

C25H17F6N3O — CID 42796251

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(pyridin-3-ylmethyl)quinoline-3-carboxamide
SMILESO=C(c1cnc2ccccc2c1)N(Cc1cccnc1)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H17F6N3O/c26-24(27,28)20-8-17(9-21(11-20)25(29,30)31)15-34(14-16-4-3-7-32-12-16)23(35)19-10-18-5-1-2-6-22(18)33-13-19/h1-13H,14-15H2
InChIKeyKUBNZJDXZRNLBO-UHFFFAOYSA-N
MW489.42 g/mol
LogP6.51
Rot. Bonds5

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(pyridin-3-ylmethyl)quinoline-3-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(pyridin-3-ylmethyl)quinoline-3-carboxamide (PubChem CID 42796251) has the molecular formula C25H17F6N3O and a molecular weight of 489.42 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(pyridin-3-ylmethyl)quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(pyridin-3-ylmethyl)quinoline-3-carboxamide
PubChem CID42796251
Molecular FormulaC25H17F6N3O
Molecular Weight489.42 g/mol
Exact Mass489.13
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(pyridin-3-ylmethyl)quinoline-3-carboxamide
SMILESO=C(c1cnc2ccccc2c1)N(Cc1cccnc1)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H17F6N3O/c26-24(27,28)20-8-17(9-21(11-20)25(29,30)31)15-34(14-16-4-3-7-32-12-16)23(35)19-10-18-5-1-2-6-22(18)33-13-19/h1-13H,14-15H2
InChIKeyKUBNZJDXZRNLBO-UHFFFAOYSA-N
XLogP6.51
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.42
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-pyridin-3-yl-1-quinolin-3-ylpropan-1-one
CID 105080957
N-[3,5-bis(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 129051180
N-(pyridin-3-ylmethyl)-N-(2-thiophen-2-ylethyl)-4-(trifluoromethyl)benzamide
CID 121084904
N-(cyclohex-3-en-1-ylmethyl)-N-(pyridin-3-ylmethyl)quinoline-6-carboxamide
CID 42794084
N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-3,5-bis(trifluoromethyl)benzamide
CID 43967045
2-pyridin-4-yl-1-quinolin-3-ylethanone
CID 62551225
3,5-dinitro-N,N-bis(pyridin-3-ylmethyl)benzamide
CID 132554500
N-[(4-phenylphenyl)methyl]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 42796236
N-[2-[acetyl(pyridin-3-ylmethyl)amino]ethyl]-4-(trifluoromethyl)benzamide
CID 113055335
N-[(3,5-dichlorophenyl)methyl]-3-phenyl-N-(pyridin-3-ylmethyl)benzamide
CID 168853807
N-[[3-(trifluoromethyl)phenyl]methyl]quinoline-6-carboxamide
CID 59192094
5,6-dichloro-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 52558245

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(pyridin-3-ylmethyl)quinoline-3-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(pyridin-3-ylmethyl)quinoline-3-carboxamide (CID 42796251) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(pyridin-3-ylmethyl)quinoline-3-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(pyridin-3-ylmethyl)quinoline-3-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(pyridin-3-ylmethyl)quinoline-3-carboxamide is O=C(c1cnc2ccccc2c1)N(Cc1cccnc1)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(pyridin-3-ylmethyl)quinoline-3-carboxamide?
The InChIKey is KUBNZJDXZRNLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F6N3O/c26-24(27,28)20-8-17(9-21(11-20)25(29,30)31)15-34(14-16-4-3-7-32-12-16)23(35)19-10-18-5-1-2-6-22(18)33-13-19/h1-13H,14-15H2.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(pyridin-3-ylmethyl)quinoline-3-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(pyridin-3-ylmethyl)quinoline-3-carboxamide has a molecular weight of 489.42 g/mol, XLogP of 6.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(pyridin-3-ylmethyl)quinoline-3-carboxamide is sourced from PubChem (CID 42796251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).