4-[[5-[4-[1-(4-chlorophenyl)ethyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide

C33H25ClF3N7O2 — CID 53320525

About 4-[[5-[4-[1-(4-chlorophenyl)ethyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide

4-[[5-[4-[1-(4-chlorophenyl)ethyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 53320525) has the molecular formula C33H25ClF3N7O2 and a molecular weight of 644.06 g/mol. Its IUPAC name is 4-[[5-[4-[1-(4-chlorophenyl)ethyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

• Compound Name: 4-[[5-[4-[1-(4-chlorophenyl)ethyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
• PubChem CID: 53320525
• Molecular Formula: C33H25ClF3N7O2
• Molecular Weight: 644.06 g/mol
• Exact Mass: 643.17
• IUPAC Name: 4-[[5-[4-[1-(4-chlorophenyl)ethyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
• SMILES: CC(c1ccc(Cl)cc1)c1ccc(-c2cc(-c3ccc(OC(F)(F)F)cc3)nn2Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)cc1
• InChI: InChI=1S/C33H25ClF3N7O2/c1-20(23-10-14-27(34)15-11-23)22-6-8-25(9-7-22)30-18-29(24-12-16-28(17-13-24)46-33(35,36)37)41-44(30)19-21-2-4-26(5-3-21)31(45)38-32-39-42-43-40-32/h2-18,20H,19H2,1H3,(H2,38,39,40,42,43,45)
• InChIKey: HRWAXAAOUGKTAB-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 110.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.06
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[4-[1-(4-chlorophenyl)ethyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?

The IUPAC name of 4-[[5-[4-[1-(4-chlorophenyl)ethyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 53320525) is 4-[[5-[4-[1-(4-chlorophenyl)ethyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide.

What is the SMILES notation for 4-[[5-[4-[1-(4-chlorophenyl)ethyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?

The canonical SMILES for 4-[[5-[4-[1-(4-chlorophenyl)ethyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide is CC(c1ccc(Cl)cc1)c1ccc(-c2cc(-c3ccc(OC(F)(F)F)cc3)nn2Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)cc1.

What is the InChIKey of 4-[[5-[4-[1-(4-chlorophenyl)ethyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?

The InChIKey is HRWAXAAOUGKTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25ClF3N7O2/c1-20(23-10-14-27(34)15-11-23)22-6-8-25(9-7-22)30-18-29(24-12-16-28(17-13-24)46-33(35,36)37)41-44(30)19-21-2-4-26(5-3-21)31(45)38-32-39-42-43-40-32/h2-18,20H,19H2,1H3,(H2,38,39,40,42,43,45).

What are the key properties of 4-[[5-[4-[1-(4-chlorophenyl)ethyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?

4-[[5-[4-[1-(4-chlorophenyl)ethyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 644.06 g/mol, XLogP of 7.73, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[4-[1-(4-chlorophenyl)ethyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 53320525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).