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

C27H19F6N7O3 — CID 10077369

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

4-[1-[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]ethyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 10077369) has the molecular formula C27H19F6N7O3 and a molecular weight of 603.48 g/mol. Its IUPAC name is 4-[1-[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]ethyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

• Compound Name: 4-[1-[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]ethyl]-N-(2H-tetrazol-5-yl)benzamide
• PubChem CID: 10077369
• Molecular Formula: C27H19F6N7O3
• Molecular Weight: 603.48 g/mol
• Exact Mass: 603.15
• IUPAC Name: 4-[1-[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]ethyl]-N-(2H-tetrazol-5-yl)benzamide
• SMILES: CC(c1ccc(C(=O)Nc2nn[nH]n2)cc1)n1nc(-c2ccc(OC(F)(F)F)cc2)cc1-c1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C27H19F6N7O3/c1-15(16-2-4-19(5-3-16)24(41)34-25-35-38-39-36-25)40-23(18-8-12-21(13-9-18)43-27(31,32)33)14-22(37-40)17-6-10-20(11-7-17)42-26(28,29)30/h2-15H,1H3,(H2,34,35,36,38,39,41)
• InChIKey: UCXDATDHRBYGIQ-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 119.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.48
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[1-[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]ethyl]-N-(2H-tetrazol-5-yl)benzamide (CID 10077369) is 4-[1-[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]ethyl]-N-(2H-tetrazol-5-yl)benzamide.

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

The canonical SMILES for 4-[1-[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]ethyl]-N-(2H-tetrazol-5-yl)benzamide is CC(c1ccc(C(=O)Nc2nn[nH]n2)cc1)n1nc(-c2ccc(OC(F)(F)F)cc2)cc1-c1ccc(OC(F)(F)F)cc1.

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

The InChIKey is UCXDATDHRBYGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F6N7O3/c1-15(16-2-4-19(5-3-16)24(41)34-25-35-38-39-36-25)40-23(18-8-12-21(13-9-18)43-27(31,32)33)14-22(37-40)17-6-10-20(11-7-17)42-26(28,29)30/h2-15H,1H3,(H2,34,35,36,38,39,41).

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

4-[1-[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]ethyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 603.48 g/mol, XLogP of 6.39, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]ethyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 10077369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).