4-[3-fluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid

C25H22F4N2O3 — CID 11496553

About 4-[3-fluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid

4-[3-fluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid (PubChem CID 11496553) has the molecular formula C25H22F4N2O3 and a molecular weight of 474.45 g/mol. Its IUPAC name is 4-[3-fluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-fluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid
• PubChem CID: 11496553
• Molecular Formula: C25H22F4N2O3
• Molecular Weight: 474.45 g/mol
• Exact Mass: 474.16
• IUPAC Name: 4-[3-fluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid
• SMILES: Cc1cc(C(F)CCc2ccc(C(=O)O)cc2)cc(C(=O)NCc2cccc(C(F)(F)F)c2)n1
• InChI: InChI=1S/C25H22F4N2O3/c1-15-11-19(21(26)10-7-16-5-8-18(9-6-16)24(33)34)13-22(31-15)23(32)30-14-17-3-2-4-20(12-17)25(27,28)29/h2-6,8-9,11-13,21H,7,10,14H2,1H3,(H,30,32)(H,33,34)
• InChIKey: AJJDBIHSMHVMGA-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 79.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.45
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid?

The IUPAC name of 4-[3-fluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid (CID 11496553) is 4-[3-fluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid.

What is the SMILES notation for 4-[3-fluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid?

The canonical SMILES for 4-[3-fluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid is Cc1cc(C(F)CCc2ccc(C(=O)O)cc2)cc(C(=O)NCc2cccc(C(F)(F)F)c2)n1.

What is the InChIKey of 4-[3-fluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid?

The InChIKey is AJJDBIHSMHVMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F4N2O3/c1-15-11-19(21(26)10-7-16-5-8-18(9-6-16)24(33)34)13-22(31-15)23(32)30-14-17-3-2-4-20(12-17)25(27,28)29/h2-6,8-9,11-13,21H,7,10,14H2,1H3,(H,30,32)(H,33,34).

What are the key properties of 4-[3-fluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid?

4-[3-fluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid has a molecular weight of 474.45 g/mol, XLogP of 5.68, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-fluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid is sourced from PubChem (CID 11496553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).