2-cyclohexa-1,4-dien-1-yl-2-[[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]acetic acid

C31H28F3N3O4S — CID 72531357

About 2-cyclohexa-1,4-dien-1-yl-2-[[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]acetic acid

2-cyclohexa-1,4-dien-1-yl-2-[[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]acetic acid (PubChem CID 72531357) has the molecular formula C31H28F3N3O4S and a molecular weight of 595.64 g/mol. Its IUPAC name is 2-cyclohexa-1,4-dien-1-yl-2-[[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-cyclohexa-1,4-dien-1-yl-2-[[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]acetic acid
• PubChem CID: 72531357
• Molecular Formula: C31H28F3N3O4S
• Molecular Weight: 595.64 g/mol
• Exact Mass: 595.18
• IUPAC Name: 2-cyclohexa-1,4-dien-1-yl-2-[[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]acetic acid
• SMILES: O=C(NC(C(=O)O)C1=CCC=CC1)c1csc(C2CCN(C(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)CC2)n1
• InChI: InChI=1S/C31H28F3N3O4S/c32-31(33,34)22-12-10-19(11-13-22)23-8-4-5-9-24(23)29(39)37-16-14-21(15-17-37)28-35-25(18-42-28)27(38)36-26(30(40)41)20-6-2-1-3-7-20/h1-2,4-5,7-13,18,21,26H,3,6,14-17H2,(H,36,38)(H,40,41)
• InChIKey: XSHNGKBYNVWYSS-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 99.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.64
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,4-dien-1-yl-2-[[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]acetic acid?

The IUPAC name of 2-cyclohexa-1,4-dien-1-yl-2-[[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]acetic acid (CID 72531357) is 2-cyclohexa-1,4-dien-1-yl-2-[[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]acetic acid.

What is the SMILES notation for 2-cyclohexa-1,4-dien-1-yl-2-[[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]acetic acid?

The canonical SMILES for 2-cyclohexa-1,4-dien-1-yl-2-[[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]acetic acid is O=C(NC(C(=O)O)C1=CCC=CC1)c1csc(C2CCN(C(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)CC2)n1.

What is the InChIKey of 2-cyclohexa-1,4-dien-1-yl-2-[[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]acetic acid?

The InChIKey is XSHNGKBYNVWYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N3O4S/c32-31(33,34)22-12-10-19(11-13-22)23-8-4-5-9-24(23)29(39)37-16-14-21(15-17-37)28-35-25(18-42-28)27(38)36-26(30(40)41)20-6-2-1-3-7-20/h1-2,4-5,7-13,18,21,26H,3,6,14-17H2,(H,36,38)(H,40,41).

What are the key properties of 2-cyclohexa-1,4-dien-1-yl-2-[[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]acetic acid?

2-cyclohexa-1,4-dien-1-yl-2-[[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]acetic acid has a molecular weight of 595.64 g/mol, XLogP of 6.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexa-1,4-dien-1-yl-2-[[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]acetic acid is sourced from PubChem (CID 72531357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).