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

C32H32F7N3O3 — CID 91758288

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

2-[1-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]piperidin-4-yl]acetic acid (PubChem CID 91758288) has the molecular formula C32H32F7N3O3 and a molecular weight of 639.61 g/mol. Its IUPAC name is 2-[1-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]piperidin-4-yl]acetic acid
• PubChem CID: 91758288
• Molecular Formula: C32H32F7N3O3
• Molecular Weight: 639.61 g/mol
• Exact Mass: 639.23
• IUPAC Name: 2-[1-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]piperidin-4-yl]acetic acid
• SMILES: Cc1cc(F)ccc1-c1cc(N2CCC(CC(=O)O)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C32H32F7N3O3/c1-18-11-23(33)5-6-24(18)25-16-27(42-9-7-19(8-10-42)12-28(43)44)40-17-26(25)41(4)29(45)30(2,3)20-13-21(31(34,35)36)15-22(14-20)32(37,38)39/h5-6,11,13-17,19H,7-10,12H2,1-4H3,(H,43,44)
• InChIKey: HFWXBUXIGDHRIC-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 73.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.61
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[1-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]piperidin-4-yl]acetic acid (CID 91758288) is 2-[1-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]piperidin-4-yl]acetic acid.

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

The canonical SMILES for 2-[1-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]piperidin-4-yl]acetic acid is Cc1cc(F)ccc1-c1cc(N2CCC(CC(=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 2-[1-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]piperidin-4-yl]acetic acid?

The InChIKey is HFWXBUXIGDHRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F7N3O3/c1-18-11-23(33)5-6-24(18)25-16-27(42-9-7-19(8-10-42)12-28(43)44)40-17-26(25)41(4)29(45)30(2,3)20-13-21(31(34,35)36)15-22(14-20)32(37,38)39/h5-6,11,13-17,19H,7-10,12H2,1-4H3,(H,43,44).

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

2-[1-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]piperidin-4-yl]acetic acid has a molecular weight of 639.61 g/mol, XLogP of 7.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 91758288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).