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

C32H33F6N3O3 — CID 118068981

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

2-[1-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(2-methylphenyl)-2-pyridinyl]piperidin-4-yl]acetic acid (PubChem CID 118068981) has the molecular formula C32H33F6N3O3 and a molecular weight of 621.62 g/mol. Its IUPAC name is 2-[1-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(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-(2-methylphenyl)-2-pyridinyl]piperidin-4-yl]acetic acid
• PubChem CID: 118068981
• Molecular Formula: C32H33F6N3O3
• Molecular Weight: 621.62 g/mol
• Exact Mass: 621.24
• IUPAC Name: 2-[1-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(2-methylphenyl)-2-pyridinyl]piperidin-4-yl]acetic acid
• SMILES: Cc1ccccc1-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/C32H33F6N3O3/c1-19-7-5-6-8-24(19)25-17-27(41-11-9-20(10-12-41)13-28(42)43)39-18-26(25)40(4)29(44)30(2,3)21-14-22(31(33,34)35)16-23(15-21)32(36,37)38/h5-8,14-18,20H,9-13H2,1-4H3,(H,42,43)
• InChIKey: IMOMGKUGBUZWGV-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 73.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.62
LogP ≤ 5	7.73
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-(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-(2-methylphenyl)-2-pyridinyl]piperidin-4-yl]acetic acid (CID 118068981) is 2-[1-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(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-(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-(2-methylphenyl)-2-pyridinyl]piperidin-4-yl]acetic acid is Cc1ccccc1-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-(2-methylphenyl)-2-pyridinyl]piperidin-4-yl]acetic acid?

The InChIKey is IMOMGKUGBUZWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F6N3O3/c1-19-7-5-6-8-24(19)25-17-27(41-11-9-20(10-12-41)13-28(42)43)39-18-26(25)40(4)29(44)30(2,3)21-14-22(31(33,34)35)16-23(15-21)32(36,37)38/h5-8,14-18,20H,9-13H2,1-4H3,(H,42,43).

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

2-[1-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(2-methylphenyl)-2-pyridinyl]piperidin-4-yl]acetic acid has a molecular weight of 621.62 g/mol, XLogP of 7.73, 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-(2-methylphenyl)-2-pyridinyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 118068981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).