4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexane-1-carboxylic acid

C32H31F7N2O3 — CID 118509731

About 4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexane-1-carboxylic acid

4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexane-1-carboxylic acid (PubChem CID 118509731) has the molecular formula C32H31F7N2O3 and a molecular weight of 624.60 g/mol. Its IUPAC name is 4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexane-1-carboxylic acid
• PubChem CID: 118509731
• Molecular Formula: C32H31F7N2O3
• Molecular Weight: 624.60 g/mol
• Exact Mass: 624.22
• IUPAC Name: 4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexane-1-carboxylic acid
• SMILES: Cc1cc(F)ccc1-c1cc(C2CCC(C(=O)O)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C32H31F7N2O3/c1-17-11-23(33)9-10-24(17)25-15-26(18-5-7-19(8-6-18)28(42)43)40-16-27(25)41(4)29(44)30(2,3)20-12-21(31(34,35)36)14-22(13-20)32(37,38)39/h9-16,18-19H,5-8H2,1-4H3,(H,42,43)
• InChIKey: XWKRGOSWJRGUHN-UHFFFAOYSA-N
• XLogP: 8.53
• TPSA: 70.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.60
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexane-1-carboxylic acid (CID 118509731) is 4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexane-1-carboxylic acid is Cc1cc(F)ccc1-c1cc(C2CCC(C(=O)O)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexane-1-carboxylic acid?

The InChIKey is XWKRGOSWJRGUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F7N2O3/c1-17-11-23(33)9-10-24(17)25-15-26(18-5-7-19(8-6-18)28(42)43)40-16-27(25)41(4)29(44)30(2,3)20-12-21(31(34,35)36)14-22(13-20)32(37,38)39/h9-16,18-19H,5-8H2,1-4H3,(H,42,43).

What are the key properties of 4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexane-1-carboxylic acid?

4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexane-1-carboxylic acid has a molecular weight of 624.60 g/mol, XLogP of 8.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118509731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).