6-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]spiro[2.5]octane-2-carboxylic acid

C34H33F7N2O3 — CID 118509840

About 6-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]spiro[2.5]octane-2-carboxylic acid

6-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]spiro[2.5]octane-2-carboxylic acid (PubChem CID 118509840) has the molecular formula C34H33F7N2O3 and a molecular weight of 650.64 g/mol. Its IUPAC name is 6-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]spiro[2.5]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]spiro[2.5]octane-2-carboxylic acid
• PubChem CID: 118509840
• Molecular Formula: C34H33F7N2O3
• Molecular Weight: 650.64 g/mol
• Exact Mass: 650.24
• IUPAC Name: 6-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]spiro[2.5]octane-2-carboxylic acid
• SMILES: Cc1cc(F)ccc1-c1cc(C2CCC3(CC2)CC3C(=O)O)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C34H33F7N2O3/c1-18-11-23(35)5-6-24(18)25-15-27(19-7-9-32(10-8-19)16-26(32)29(44)45)42-17-28(25)43(4)30(46)31(2,3)20-12-21(33(36,37)38)14-22(13-20)34(39,40)41/h5-6,11-15,17,19,26H,7-10,16H2,1-4H3,(H,44,45)
• InChIKey: LTADAMQMJJDFJM-UHFFFAOYSA-N
• XLogP: 8.92
• TPSA: 70.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.64
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 6-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]spiro[2.5]octane-2-carboxylic acid?

The IUPAC name of 6-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]spiro[2.5]octane-2-carboxylic acid (CID 118509840) is 6-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]spiro[2.5]octane-2-carboxylic acid.

What is the SMILES notation for 6-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]spiro[2.5]octane-2-carboxylic acid?

The canonical SMILES for 6-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]spiro[2.5]octane-2-carboxylic acid is Cc1cc(F)ccc1-c1cc(C2CCC3(CC2)CC3C(=O)O)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 6-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]spiro[2.5]octane-2-carboxylic acid?

The InChIKey is LTADAMQMJJDFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F7N2O3/c1-18-11-23(35)5-6-24(18)25-15-27(19-7-9-32(10-8-19)16-26(32)29(44)45)42-17-28(25)43(4)30(46)31(2,3)20-12-21(33(36,37)38)14-22(13-20)34(39,40)41/h5-6,11-15,17,19,26H,7-10,16H2,1-4H3,(H,44,45).

What are the key properties of 6-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]spiro[2.5]octane-2-carboxylic acid?

6-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]spiro[2.5]octane-2-carboxylic acid has a molecular weight of 650.64 g/mol, XLogP of 8.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]spiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 118509840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).