(E)-3-[3-[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]imidazol-4-yl]prop-2-enoic acid

C29H23F3N4O4S — CID 59208982

About (E)-3-[3-[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]imidazol-4-yl]prop-2-enoic acid

(E)-3-[3-[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]imidazol-4-yl]prop-2-enoic acid (PubChem CID 59208982) has the molecular formula C29H23F3N4O4S and a molecular weight of 580.59 g/mol. Its IUPAC name is (E)-3-[3-[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]imidazol-4-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[3-[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]imidazol-4-yl]prop-2-enoic acid
• PubChem CID: 59208982
• Molecular Formula: C29H23F3N4O4S
• Molecular Weight: 580.59 g/mol
• Exact Mass: 580.14
• IUPAC Name: (E)-3-[3-[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]imidazol-4-yl]prop-2-enoic acid
• SMILES: O=C(O)/C=C/c1cncn1C(=O)c1csc(C2CCN(C(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)CC2)n1
• InChI: InChI=1S/C29H23F3N4O4S/c30-29(31,32)20-7-5-18(6-8-20)22-3-1-2-4-23(22)27(39)35-13-11-19(12-14-35)26-34-24(16-41-26)28(40)36-17-33-15-21(36)9-10-25(37)38/h1-10,15-17,19H,11-14H2,(H,37,38)/b10-9+
• InChIKey: QQAVJQJYXNIONU-MDZDMXLPSA-N
• XLogP: 5.83
• TPSA: 105.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.59
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]imidazol-4-yl]prop-2-enoic acid?

The IUPAC name of (E)-3-[3-[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]imidazol-4-yl]prop-2-enoic acid (CID 59208982) is (E)-3-[3-[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]imidazol-4-yl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[3-[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]imidazol-4-yl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[3-[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]imidazol-4-yl]prop-2-enoic acid is O=C(O)/C=C/c1cncn1C(=O)c1csc(C2CCN(C(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)CC2)n1.

What is the InChIKey of (E)-3-[3-[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]imidazol-4-yl]prop-2-enoic acid?

The InChIKey is QQAVJQJYXNIONU-MDZDMXLPSA-N. The full InChI is InChI=1S/C29H23F3N4O4S/c30-29(31,32)20-7-5-18(6-8-20)22-3-1-2-4-23(22)27(39)35-13-11-19(12-14-35)26-34-24(16-41-26)28(40)36-17-33-15-21(36)9-10-25(37)38/h1-10,15-17,19H,11-14H2,(H,37,38)/b10-9+.

What are the key properties of (E)-3-[3-[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]imidazol-4-yl]prop-2-enoic acid?

(E)-3-[3-[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]imidazol-4-yl]prop-2-enoic acid has a molecular weight of 580.59 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]imidazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 59208982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).