5-(3-fluorophenyl)-N-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]-2-(5-methyl-3-pyridinyl)pyridine-4-carboxamide

C27H21F4N3O2 — CID 46191663

IUPAC5-(3-fluorophenyl)-N-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]-2-(5-methyl-3-pyridinyl)pyridine-4-carboxamide
SMILESCOc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2-c2cccc(F)c2)cc1C(F)(F)F
InChIInChI=1S/C27H21F4N3O2/c1-16-8-19(14-32-12-16)24-11-21(22(15-33-24)18-4-3-5-20(28)10-18)26(35)34-13-17-6-7-25(36-2)23(9-17)27(29,30)31/h3-12,14-15H,13H2,1-2H3,(H,34,35)
InChIKeyPIFYYCCOBVZGOD-UHFFFAOYSA-N
MW495.48 g/mol
LogP6.22
Rot. Bonds6

About 5-(3-fluorophenyl)-N-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]-2-(5-methyl-3-pyridinyl)pyridine-4-carboxamide

5-(3-fluorophenyl)-N-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]-2-(5-methyl-3-pyridinyl)pyridine-4-carboxamide (PubChem CID 46191663) has the molecular formula C27H21F4N3O2 and a molecular weight of 495.48 g/mol. Its IUPAC name is 5-(3-fluorophenyl)-N-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]-2-(5-methyl-3-pyridinyl)pyridine-4-carboxamide.

Molecular Properties

Compound Name5-(3-fluorophenyl)-N-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]-2-(5-methyl-3-pyridinyl)pyridine-4-carboxamide
PubChem CID46191663
Molecular FormulaC27H21F4N3O2
Molecular Weight495.48 g/mol
Exact Mass495.16
IUPAC Name5-(3-fluorophenyl)-N-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]-2-(5-methyl-3-pyridinyl)pyridine-4-carboxamide
SMILESCOc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2-c2cccc(F)c2)cc1C(F)(F)F
InChIInChI=1S/C27H21F4N3O2/c1-16-8-19(14-32-12-16)24-11-21(22(15-33-24)18-4-3-5-20(28)10-18)26(35)34-13-17-6-7-25(36-2)23(9-17)27(29,30)31/h3-12,14-15H,13H2,1-2H3,(H,34,35)
InChIKeyPIFYYCCOBVZGOD-UHFFFAOYSA-N
XLogP6.22
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.48
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-fluorophenyl)-N-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]-2-(5-methyl-3-pyridinyl)pyridine-4-carboxamide?
The IUPAC name of 5-(3-fluorophenyl)-N-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]-2-(5-methyl-3-pyridinyl)pyridine-4-carboxamide (CID 46191663) is 5-(3-fluorophenyl)-N-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]-2-(5-methyl-3-pyridinyl)pyridine-4-carboxamide.
What is the SMILES notation for 5-(3-fluorophenyl)-N-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]-2-(5-methyl-3-pyridinyl)pyridine-4-carboxamide?
The canonical SMILES for 5-(3-fluorophenyl)-N-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]-2-(5-methyl-3-pyridinyl)pyridine-4-carboxamide is COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2-c2cccc(F)c2)cc1C(F)(F)F.
What is the InChIKey of 5-(3-fluorophenyl)-N-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]-2-(5-methyl-3-pyridinyl)pyridine-4-carboxamide?
The InChIKey is PIFYYCCOBVZGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F4N3O2/c1-16-8-19(14-32-12-16)24-11-21(22(15-33-24)18-4-3-5-20(28)10-18)26(35)34-13-17-6-7-25(36-2)23(9-17)27(29,30)31/h3-12,14-15H,13H2,1-2H3,(H,34,35).
What are the key properties of 5-(3-fluorophenyl)-N-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]-2-(5-methyl-3-pyridinyl)pyridine-4-carboxamide?
5-(3-fluorophenyl)-N-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]-2-(5-methyl-3-pyridinyl)pyridine-4-carboxamide has a molecular weight of 495.48 g/mol, XLogP of 6.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluorophenyl)-N-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]-2-(5-methyl-3-pyridinyl)pyridine-4-carboxamide is sourced from PubChem (CID 46191663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).