5-(3,5-dimethylphenyl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-pyridin-3-ylpyridine-3-carboxamide

C27H21F4N3O — CID 25060653

IUPAC5-(3,5-dimethylphenyl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-pyridin-3-ylpyridine-3-carboxamide
SMILESCc1cc(C)cc(-c2cnc(-c3cccnc3)c(C(=O)NCc3ccc(C(F)(F)F)c(F)c3)c2)c1
InChIInChI=1S/C27H21F4N3O/c1-16-8-17(2)10-20(9-16)21-12-22(25(33-15-21)19-4-3-7-32-14-19)26(35)34-13-18-5-6-23(24(28)11-18)27(29,30)31/h3-12,14-15H,13H2,1-2H3,(H,34,35)
InChIKeyIMQJZFRIBVACFJ-UHFFFAOYSA-N
MW479.48 g/mol
LogP6.52
Rot. Bonds5

About 5-(3,5-dimethylphenyl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-pyridin-3-ylpyridine-3-carboxamide

5-(3,5-dimethylphenyl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-pyridin-3-ylpyridine-3-carboxamide (PubChem CID 25060653) has the molecular formula C27H21F4N3O and a molecular weight of 479.48 g/mol. Its IUPAC name is 5-(3,5-dimethylphenyl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-pyridin-3-ylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-(3,5-dimethylphenyl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-pyridin-3-ylpyridine-3-carboxamide
PubChem CID25060653
Molecular FormulaC27H21F4N3O
Molecular Weight479.48 g/mol
Exact Mass479.16
IUPAC Name5-(3,5-dimethylphenyl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-pyridin-3-ylpyridine-3-carboxamide
SMILESCc1cc(C)cc(-c2cnc(-c3cccnc3)c(C(=O)NCc3ccc(C(F)(F)F)c(F)c3)c2)c1
InChIInChI=1S/C27H21F4N3O/c1-16-8-17(2)10-20(9-16)21-12-22(25(33-15-21)19-4-3-7-32-14-19)26(35)34-13-18-5-6-23(24(28)11-18)27(29,30)31/h3-12,14-15H,13H2,1-2H3,(H,34,35)
InChIKeyIMQJZFRIBVACFJ-UHFFFAOYSA-N
XLogP6.52
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.48
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethylphenyl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-pyridin-3-ylpyridine-3-carboxamide?
The IUPAC name of 5-(3,5-dimethylphenyl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-pyridin-3-ylpyridine-3-carboxamide (CID 25060653) is 5-(3,5-dimethylphenyl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-pyridin-3-ylpyridine-3-carboxamide.
What is the SMILES notation for 5-(3,5-dimethylphenyl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-pyridin-3-ylpyridine-3-carboxamide?
The canonical SMILES for 5-(3,5-dimethylphenyl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-pyridin-3-ylpyridine-3-carboxamide is Cc1cc(C)cc(-c2cnc(-c3cccnc3)c(C(=O)NCc3ccc(C(F)(F)F)c(F)c3)c2)c1.
What is the InChIKey of 5-(3,5-dimethylphenyl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-pyridin-3-ylpyridine-3-carboxamide?
The InChIKey is IMQJZFRIBVACFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F4N3O/c1-16-8-17(2)10-20(9-16)21-12-22(25(33-15-21)19-4-3-7-32-14-19)26(35)34-13-18-5-6-23(24(28)11-18)27(29,30)31/h3-12,14-15H,13H2,1-2H3,(H,34,35).
What are the key properties of 5-(3,5-dimethylphenyl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-pyridin-3-ylpyridine-3-carboxamide?
5-(3,5-dimethylphenyl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-pyridin-3-ylpyridine-3-carboxamide has a molecular weight of 479.48 g/mol, XLogP of 6.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethylphenyl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-pyridin-3-ylpyridine-3-carboxamide is sourced from PubChem (CID 25060653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).