2-[4-[5-[[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-oxobutyl]amino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-methylcyclohexyl]acetic acid

C34H35F7N2O3 — CID 126615489

About 2-[4-[5-[[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-oxobutyl]amino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-methylcyclohexyl]acetic acid

2-[4-[5-[[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-oxobutyl]amino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-methylcyclohexyl]acetic acid (PubChem CID 126615489) has the molecular formula C34H35F7N2O3 and a molecular weight of 652.65 g/mol. Its IUPAC name is 2-[4-[5-[[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-oxobutyl]amino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-methylcyclohexyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[5-[[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-oxobutyl]amino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-methylcyclohexyl]acetic acid
• PubChem CID: 126615489
• Molecular Formula: C34H35F7N2O3
• Molecular Weight: 652.65 g/mol
• Exact Mass: 652.25
• IUPAC Name: 2-[4-[5-[[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-oxobutyl]amino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-methylcyclohexyl]acetic acid
• SMILES: Cc1cc(F)ccc1-c1cc(C2CCC(C)(CC(=O)O)CC2)ncc1NCC(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C34H35F7N2O3/c1-19-11-24(35)5-6-25(19)26-15-27(20-7-9-32(4,10-8-20)16-30(45)46)42-17-28(26)43-18-29(44)31(2,3)21-12-22(33(36,37)38)14-23(13-21)34(39,40)41/h5-6,11-15,17,20,43H,7-10,16,18H2,1-4H3,(H,45,46)
• InChIKey: PZHSLUGWXQMMNG-UHFFFAOYSA-N
• XLogP: 9.33
• TPSA: 79.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.65
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-oxobutyl]amino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-methylcyclohexyl]acetic acid?

The IUPAC name of 2-[4-[5-[[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-oxobutyl]amino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-methylcyclohexyl]acetic acid (CID 126615489) is 2-[4-[5-[[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-oxobutyl]amino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-methylcyclohexyl]acetic acid.

What is the SMILES notation for 2-[4-[5-[[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-oxobutyl]amino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-methylcyclohexyl]acetic acid?

The canonical SMILES for 2-[4-[5-[[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-oxobutyl]amino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-methylcyclohexyl]acetic acid is Cc1cc(F)ccc1-c1cc(C2CCC(C)(CC(=O)O)CC2)ncc1NCC(=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]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-methylcyclohexyl]acetic acid?

The InChIKey is PZHSLUGWXQMMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F7N2O3/c1-19-11-24(35)5-6-25(19)26-15-27(20-7-9-32(4,10-8-20)16-30(45)46)42-17-28(26)43-18-29(44)31(2,3)21-12-22(33(36,37)38)14-23(13-21)34(39,40)41/h5-6,11-15,17,20,43H,7-10,16,18H2,1-4H3,(H,45,46).

What are the key properties of 2-[4-[5-[[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-oxobutyl]amino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-methylcyclohexyl]acetic acid?

2-[4-[5-[[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-oxobutyl]amino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-methylcyclohexyl]acetic acid has a molecular weight of 652.65 g/mol, XLogP of 9.33, 9 rotatable bonds, 2 hydrogen bond donors, and 4 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]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-methylcyclohexyl]acetic acid is sourced from PubChem (CID 126615489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).