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

C33H33F7N2O4 — CID 118509743

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

2-[4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-3-hydroxy-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexyl]acetic acid (PubChem CID 118509743) has the molecular formula C33H33F7N2O4 and a molecular weight of 654.62 g/mol. Its IUPAC name is 2-[4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-3-hydroxy-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-3-hydroxy-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexyl]acetic acid
• PubChem CID: 118509743
• Molecular Formula: C33H33F7N2O4
• Molecular Weight: 654.62 g/mol
• Exact Mass: 654.23
• IUPAC Name: 2-[4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-3-hydroxy-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexyl]acetic acid
• SMILES: Cc1cc(F)ccc1-c1cc(C2CCC(CC(=O)O)CC2)ncc1N(C)C(=O)C(C)(CO)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C33H33F7N2O4/c1-18-10-24(34)8-9-25(18)26-15-27(20-6-4-19(5-7-20)11-29(44)45)41-16-28(26)42(3)30(46)31(2,17-43)21-12-22(32(35,36)37)14-23(13-21)33(38,39)40/h8-10,12-16,19-20,43H,4-7,11,17H2,1-3H3,(H,44,45)
• InChIKey: OBEGDBPDOHMKKI-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 90.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.62
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-3-hydroxy-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexyl]acetic acid (CID 118509743) is 2-[4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-3-hydroxy-2-methylpropanoyl]-methylamino]-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]-3-hydroxy-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexyl]acetic acid?

The canonical SMILES for 2-[4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-3-hydroxy-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexyl]acetic acid is Cc1cc(F)ccc1-c1cc(C2CCC(CC(=O)O)CC2)ncc1N(C)C(=O)C(C)(CO)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]-3-hydroxy-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexyl]acetic acid?

The InChIKey is OBEGDBPDOHMKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F7N2O4/c1-18-10-24(34)8-9-25(18)26-15-27(20-6-4-19(5-7-20)11-29(44)45)41-16-28(26)42(3)30(46)31(2,17-43)21-12-22(32(35,36)37)14-23(13-21)33(38,39)40/h8-10,12-16,19-20,43H,4-7,11,17H2,1-3H3,(H,44,45).

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

2-[4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-3-hydroxy-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexyl]acetic acid has a molecular weight of 654.62 g/mol, XLogP of 7.90, 8 rotatable bonds, 2 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]-3-hydroxy-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexyl]acetic acid is sourced from PubChem (CID 118509743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).