3-[4-(4-cyano-3-pyridinyl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide

C26H21F4N3O — CID 172618118

About 3-[4-(4-cyano-3-pyridinyl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide

3-[4-(4-cyano-3-pyridinyl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide (PubChem CID 172618118) has the molecular formula C26H21F4N3O and a molecular weight of 467.47 g/mol. Its IUPAC name is 3-[4-(4-cyano-3-pyridinyl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 3-[4-(4-cyano-3-pyridinyl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
• PubChem CID: 172618118
• Molecular Formula: C26H21F4N3O
• Molecular Weight: 467.47 g/mol
• Exact Mass: 467.16
• IUPAC Name: 3-[4-(4-cyano-3-pyridinyl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
• SMILES: N#Cc1ccncc1-c1ccc(C2CCCC(C(=O)Nc3ccc(C(F)(F)F)cc3F)C2)cc1
• InChI: InChI=1S/C26H21F4N3O/c27-23-13-21(26(28,29)30)8-9-24(23)33-25(34)19-3-1-2-18(12-19)16-4-6-17(7-5-16)22-15-32-11-10-20(22)14-31/h4-11,13,15,18-19H,1-3,12H2,(H,33,34)
• InChIKey: URXJFWKIQAVCSY-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 65.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.47
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-cyano-3-pyridinyl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide?

The IUPAC name of 3-[4-(4-cyano-3-pyridinyl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide (CID 172618118) is 3-[4-(4-cyano-3-pyridinyl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide.

What is the SMILES notation for 3-[4-(4-cyano-3-pyridinyl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide?

The canonical SMILES for 3-[4-(4-cyano-3-pyridinyl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide is N#Cc1ccncc1-c1ccc(C2CCCC(C(=O)Nc3ccc(C(F)(F)F)cc3F)C2)cc1.

What is the InChIKey of 3-[4-(4-cyano-3-pyridinyl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide?

The InChIKey is URXJFWKIQAVCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F4N3O/c27-23-13-21(26(28,29)30)8-9-24(23)33-25(34)19-3-1-2-18(12-19)16-4-6-17(7-5-16)22-15-32-11-10-20(22)14-31/h4-11,13,15,18-19H,1-3,12H2,(H,33,34).

What are the key properties of 3-[4-(4-cyano-3-pyridinyl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide?

3-[4-(4-cyano-3-pyridinyl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide has a molecular weight of 467.47 g/mol, XLogP of 6.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(4-cyano-3-pyridinyl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 172618118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).