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

C34H32F7N3O3 — CID 126615523

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

2-[4-[5-[[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-oxobutyl]amino]-6-cyano-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexyl]acetic acid (PubChem CID 126615523) has the molecular formula C34H32F7N3O3 and a molecular weight of 663.63 g/mol. Its IUPAC name is 2-[4-[5-[[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-oxobutyl]amino]-6-cyano-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[5-[[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-oxobutyl]amino]-6-cyano-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexyl]acetic acid
• PubChem CID: 126615523
• Molecular Formula: C34H32F7N3O3
• Molecular Weight: 663.63 g/mol
• Exact Mass: 663.23
• IUPAC Name: 2-[4-[5-[[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-oxobutyl]amino]-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)c1NCC(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C34H32F7N3O3/c1-18-10-24(35)8-9-25(18)26-15-27(20-6-4-19(5-7-20)11-30(46)47)44-28(16-42)31(26)43-17-29(45)32(2,3)21-12-22(33(36,37)38)14-23(13-21)34(39,40)41/h8-10,12-15,19-20,43H,4-7,11,17H2,1-3H3,(H,46,47)
• InChIKey: KMOKXESKIPCASK-UHFFFAOYSA-N
• XLogP: 8.81
• TPSA: 103.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.63
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[4-[5-[[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-oxobutyl]amino]-6-cyano-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexyl]acetic acid (CID 126615523) is 2-[4-[5-[[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-oxobutyl]amino]-6-cyano-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexyl]acetic acid.

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

The canonical SMILES for 2-[4-[5-[[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-oxobutyl]amino]-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)c1NCC(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

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

The InChIKey is KMOKXESKIPCASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F7N3O3/c1-18-10-24(35)8-9-25(18)26-15-27(20-6-4-19(5-7-20)11-30(46)47)44-28(16-42)31(26)43-17-29(45)32(2,3)21-12-22(33(36,37)38)14-23(13-21)34(39,40)41/h8-10,12-15,19-20,43H,4-7,11,17H2,1-3H3,(H,46,47).

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

2-[4-[5-[[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-oxobutyl]amino]-6-cyano-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexyl]acetic acid has a molecular weight of 663.63 g/mol, XLogP of 8.81, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-[[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-oxobutyl]amino]-6-cyano-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexyl]acetic acid is sourced from PubChem (CID 126615523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).