2-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-[4-phenyl-1-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]propanoic acid

C27H20ClF6N3O4 — CID 175244826

About 2-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-[4-phenyl-1-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]propanoic acid

2-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-[4-phenyl-1-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]propanoic acid (PubChem CID 175244826) has the molecular formula C27H20ClF6N3O4 and a molecular weight of 599.92 g/mol. Its IUPAC name is 2-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-[4-phenyl-1-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-[4-phenyl-1-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]propanoic acid
• PubChem CID: 175244826
• Molecular Formula: C27H20ClF6N3O4
• Molecular Weight: 599.92 g/mol
• Exact Mass: 599.10
• IUPAC Name: 2-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-[4-phenyl-1-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]propanoic acid
• SMILES: O=C(NC(CC1(OC(F)(F)F)C=CC(c2ccccc2)=CC1)C(=O)O)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F
• InChI: InChI=1S/C27H20ClF6N3O4/c28-18-6-8-19(9-7-18)37-22(26(29,30)31)20(15-35-37)23(38)36-21(24(39)40)14-25(41-27(32,33)34)12-10-17(11-13-25)16-4-2-1-3-5-16/h1-12,15,21H,13-14H2,(H,36,38)(H,39,40)
• InChIKey: AMJOLLCAFIDACH-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 93.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.92
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-[4-phenyl-1-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]propanoic acid?

The IUPAC name of 2-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-[4-phenyl-1-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]propanoic acid (CID 175244826) is 2-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-[4-phenyl-1-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]propanoic acid.

What is the SMILES notation for 2-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-[4-phenyl-1-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]propanoic acid?

The canonical SMILES for 2-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-[4-phenyl-1-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]propanoic acid is O=C(NC(CC1(OC(F)(F)F)C=CC(c2ccccc2)=CC1)C(=O)O)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F.

What is the InChIKey of 2-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-[4-phenyl-1-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]propanoic acid?

The InChIKey is AMJOLLCAFIDACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClF6N3O4/c28-18-6-8-19(9-7-18)37-22(26(29,30)31)20(15-35-37)23(38)36-21(24(39)40)14-25(41-27(32,33)34)12-10-17(11-13-25)16-4-2-1-3-5-16/h1-12,15,21H,13-14H2,(H,36,38)(H,39,40).

What are the key properties of 2-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-[4-phenyl-1-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]propanoic acid?

2-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-[4-phenyl-1-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]propanoic acid has a molecular weight of 599.92 g/mol, XLogP of 6.44, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-[4-phenyl-1-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]propanoic acid is sourced from PubChem (CID 175244826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).