2-[4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-6-cyano-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexyl]acetic acid

C34H32F7N3O3 — CID 118509729

About 2-[4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-6-cyano-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexyl]acetic acid

2-[4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-6-cyano-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexyl]acetic acid (PubChem CID 118509729) has the molecular formula C34H32F7N3O3 and a molecular weight of 663.63 g/mol. Its IUPAC name is 2-[4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-6-cyano-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-6-cyano-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexyl]acetic acid
• PubChem CID: 118509729
• Molecular Formula: C34H32F7N3O3
• Molecular Weight: 663.63 g/mol
• Exact Mass: 663.23
• IUPAC Name: 2-[4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-6-cyano-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexyl]acetic acid
• SMILES: Cc1cc(F)ccc1-c1cc(C2CCC(CC(=O)O)CC2)nc(C#N)c1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C34H32F7N3O3/c1-18-11-24(35)9-10-25(18)26-16-27(20-7-5-19(6-8-20)12-29(45)46)43-28(17-42)30(26)44(4)31(47)32(2,3)21-13-22(33(36,37)38)15-23(14-21)34(39,40)41/h9-11,13-16,19-20H,5-8,12H2,1-4H3,(H,45,46)
• InChIKey: GHXADUNCOKFSDJ-UHFFFAOYSA-N
• XLogP: 8.79
• TPSA: 94.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.63
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-6-cyano-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexyl]acetic acid?

The IUPAC name of 2-[4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-6-cyano-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexyl]acetic acid (CID 118509729) is 2-[4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-6-cyano-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexyl]acetic acid.

What is the SMILES notation for 2-[4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-6-cyano-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexyl]acetic acid?

The canonical SMILES for 2-[4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-6-cyano-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexyl]acetic acid is Cc1cc(F)ccc1-c1cc(C2CCC(CC(=O)O)CC2)nc(C#N)c1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 2-[4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-6-cyano-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexyl]acetic acid?

The InChIKey is GHXADUNCOKFSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F7N3O3/c1-18-11-24(35)9-10-25(18)26-16-27(20-7-5-19(6-8-20)12-29(45)46)43-28(17-42)30(26)44(4)31(47)32(2,3)21-13-22(33(36,37)38)15-23(14-21)34(39,40)41/h9-11,13-16,19-20H,5-8,12H2,1-4H3,(H,45,46).

What are the key properties of 2-[4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-6-cyano-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexyl]acetic acid?

2-[4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-6-cyano-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexyl]acetic acid has a molecular weight of 663.63 g/mol, XLogP of 8.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-6-cyano-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexyl]acetic acid is sourced from PubChem (CID 118509729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).