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

C25H21F5N2O3 — CID 11591282

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

4-[3,3-difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid (PubChem CID 11591282) has the molecular formula C25H21F5N2O3 and a molecular weight of 492.44 g/mol. Its IUPAC name is 4-[3,3-difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[3,3-difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid
• PubChem CID: 11591282
• Molecular Formula: C25H21F5N2O3
• Molecular Weight: 492.44 g/mol
• Exact Mass: 492.15
• IUPAC Name: 4-[3,3-difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid
• SMILES: Cc1cc(C(F)(F)CCc2ccc(C(=O)O)cc2)cc(C(=O)NCc2cccc(C(F)(F)F)c2)n1
• InChI: InChI=1S/C25H21F5N2O3/c1-15-11-20(24(26,27)10-9-16-5-7-18(8-6-16)23(34)35)13-21(32-15)22(33)31-14-17-3-2-4-19(12-17)25(28,29)30/h2-8,11-13H,9-10,14H2,1H3,(H,31,33)(H,34,35)
• InChIKey: XXBRYCJPZFMVIY-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 79.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.44
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 4-[3,3-difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid (CID 11591282) is 4-[3,3-difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid.

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

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

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

The InChIKey is XXBRYCJPZFMVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F5N2O3/c1-15-11-20(24(26,27)10-9-16-5-7-18(8-6-16)23(34)35)13-21(32-15)22(33)31-14-17-3-2-4-19(12-17)25(28,29)30/h2-8,11-13H,9-10,14H2,1H3,(H,31,33)(H,34,35).

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

4-[3,3-difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid has a molecular weight of 492.44 g/mol, XLogP of 5.76, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3,3-difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid is sourced from PubChem (CID 11591282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).