2-(4-chlorophenyl)-N-[2-hydroxy-5-(2H-tetrazol-5-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]cyclopropane-1-carboxamide

C23H16ClF3N6O2 — CID 138696248

About 2-(4-chlorophenyl)-N-[2-hydroxy-5-(2H-tetrazol-5-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]cyclopropane-1-carboxamide

2-(4-chlorophenyl)-N-[2-hydroxy-5-(2H-tetrazol-5-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]cyclopropane-1-carboxamide (PubChem CID 138696248) has the molecular formula C23H16ClF3N6O2 and a molecular weight of 500.87 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[2-hydroxy-5-(2H-tetrazol-5-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)-N-[2-hydroxy-5-(2H-tetrazol-5-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]cyclopropane-1-carboxamide
• PubChem CID: 138696248
• Molecular Formula: C23H16ClF3N6O2
• Molecular Weight: 500.87 g/mol
• Exact Mass: 500.10
• IUPAC Name: 2-(4-chlorophenyl)-N-[2-hydroxy-5-(2H-tetrazol-5-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]cyclopropane-1-carboxamide
• SMILES: O=C(Nc1cc(-c2nn[nH]n2)c(-c2ccc(C(F)(F)F)nc2)cc1O)C1CC1c1ccc(Cl)cc1
• InChI: InChI=1S/C23H16ClF3N6O2/c24-13-4-1-11(2-5-13)14-7-17(14)22(35)29-18-8-16(21-30-32-33-31-21)15(9-19(18)34)12-3-6-20(28-10-12)23(25,26)27/h1-6,8-10,14,17,34H,7H2,(H,29,35)(H,30,31,32,33)
• InChIKey: JFMXJAFKQABMCP-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 116.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.87
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[2-hydroxy-5-(2H-tetrazol-5-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]cyclopropane-1-carboxamide?

The IUPAC name of 2-(4-chlorophenyl)-N-[2-hydroxy-5-(2H-tetrazol-5-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]cyclopropane-1-carboxamide (CID 138696248) is 2-(4-chlorophenyl)-N-[2-hydroxy-5-(2H-tetrazol-5-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]cyclopropane-1-carboxamide.

What is the SMILES notation for 2-(4-chlorophenyl)-N-[2-hydroxy-5-(2H-tetrazol-5-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]cyclopropane-1-carboxamide?

The canonical SMILES for 2-(4-chlorophenyl)-N-[2-hydroxy-5-(2H-tetrazol-5-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]cyclopropane-1-carboxamide is O=C(Nc1cc(-c2nn[nH]n2)c(-c2ccc(C(F)(F)F)nc2)cc1O)C1CC1c1ccc(Cl)cc1.

What is the InChIKey of 2-(4-chlorophenyl)-N-[2-hydroxy-5-(2H-tetrazol-5-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]cyclopropane-1-carboxamide?

The InChIKey is JFMXJAFKQABMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF3N6O2/c24-13-4-1-11(2-5-13)14-7-17(14)22(35)29-18-8-16(21-30-32-33-31-21)15(9-19(18)34)12-3-6-20(28-10-12)23(25,26)27/h1-6,8-10,14,17,34H,7H2,(H,29,35)(H,30,31,32,33).

What are the key properties of 2-(4-chlorophenyl)-N-[2-hydroxy-5-(2H-tetrazol-5-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]cyclopropane-1-carboxamide?

2-(4-chlorophenyl)-N-[2-hydroxy-5-(2H-tetrazol-5-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]cyclopropane-1-carboxamide has a molecular weight of 500.87 g/mol, XLogP of 5.05, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)-N-[2-hydroxy-5-(2H-tetrazol-5-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 138696248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).