(2R)-5-cyano-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-3-[4-(methylamino)phenyl]cyclohexane-1-carboxamide;formic acid

C24H25F4N3O3 — CID 172618621

About (2R)-5-cyano-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-3-[4-(methylamino)phenyl]cyclohexane-1-carboxamide;formic acid

(2R)-5-cyano-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-3-[4-(methylamino)phenyl]cyclohexane-1-carboxamide;formic acid (PubChem CID 172618621) has the molecular formula C24H25F4N3O3 and a molecular weight of 479.47 g/mol. Its IUPAC name is (2R)-5-cyano-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-3-[4-(methylamino)phenyl]cyclohexane-1-carboxamide;formic acid.

Molecular Properties

• Compound Name: (2R)-5-cyano-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-3-[4-(methylamino)phenyl]cyclohexane-1-carboxamide;formic acid
• PubChem CID: 172618621
• Molecular Formula: C24H25F4N3O3
• Molecular Weight: 479.47 g/mol
• Exact Mass: 479.18
• IUPAC Name: (2R)-5-cyano-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-3-[4-(methylamino)phenyl]cyclohexane-1-carboxamide;formic acid
• SMILES: CNc1ccc(C2CC(C#N)CC(C(=O)Nc3ccc(C(F)(F)F)cc3F)[C@@H]2C)cc1.O=CO
• InChI: InChI=1S/C23H23F4N3O.CH2O2/c1-13-18(15-3-6-17(29-2)7-4-15)9-14(12-28)10-19(13)22(31)30-21-8-5-16(11-20(21)24)23(25,26)27;2-1-3/h3-8,11,13-14,18-19,29H,9-10H2,1-2H3,(H,30,31);1H,(H,2,3)/t13-,14?,18?,19?;/m1./s1
• InChIKey: MDBUQPPFXGXATC-SQGPRNPQSA-N
• XLogP: 5.50
• TPSA: 102.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.47
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-5-cyano-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-3-[4-(methylamino)phenyl]cyclohexane-1-carboxamide;formic acid?

The IUPAC name of (2R)-5-cyano-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-3-[4-(methylamino)phenyl]cyclohexane-1-carboxamide;formic acid (CID 172618621) is (2R)-5-cyano-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-3-[4-(methylamino)phenyl]cyclohexane-1-carboxamide;formic acid.

What is the SMILES notation for (2R)-5-cyano-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-3-[4-(methylamino)phenyl]cyclohexane-1-carboxamide;formic acid?

The canonical SMILES for (2R)-5-cyano-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-3-[4-(methylamino)phenyl]cyclohexane-1-carboxamide;formic acid is CNc1ccc(C2CC(C#N)CC(C(=O)Nc3ccc(C(F)(F)F)cc3F)[C@@H]2C)cc1.O=CO.

What is the InChIKey of (2R)-5-cyano-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-3-[4-(methylamino)phenyl]cyclohexane-1-carboxamide;formic acid?

The InChIKey is MDBUQPPFXGXATC-SQGPRNPQSA-N. The full InChI is InChI=1S/C23H23F4N3O.CH2O2/c1-13-18(15-3-6-17(29-2)7-4-15)9-14(12-28)10-19(13)22(31)30-21-8-5-16(11-20(21)24)23(25,26)27;2-1-3/h3-8,11,13-14,18-19,29H,9-10H2,1-2H3,(H,30,31);1H,(H,2,3)/t13-,14?,18?,19?;/m1./s1.

What are the key properties of (2R)-5-cyano-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-3-[4-(methylamino)phenyl]cyclohexane-1-carboxamide;formic acid?

(2R)-5-cyano-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-3-[4-(methylamino)phenyl]cyclohexane-1-carboxamide;formic acid has a molecular weight of 479.47 g/mol, XLogP of 5.50, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-5-cyano-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-3-[4-(methylamino)phenyl]cyclohexane-1-carboxamide;formic acid is sourced from PubChem (CID 172618621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).