4-[[N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide

C30H25F6N7O2 — CID 22502055

About 4-[[N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide

4-[[N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 22502055) has the molecular formula C30H25F6N7O2 and a molecular weight of 629.57 g/mol. Its IUPAC name is 4-[[N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

• Compound Name: 4-[[N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
• PubChem CID: 22502055
• Molecular Formula: C30H25F6N7O2
• Molecular Weight: 629.57 g/mol
• Exact Mass: 629.20
• IUPAC Name: 4-[[N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
• SMILES: O=C(Nc1nn[nH]n1)c1ccc(CN(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(C3=CCCCC3)cc2)cc1
• InChI: InChI=1S/C30H25F6N7O2/c31-29(32,33)22-14-23(30(34,35)36)16-24(15-22)37-28(45)43(25-12-10-20(11-13-25)19-4-2-1-3-5-19)17-18-6-8-21(9-7-18)26(44)38-27-39-41-42-40-27/h4,6-16H,1-3,5,17H2,(H,37,45)(H2,38,39,40,41,42,44)
• InChIKey: QRFNREBZJLTFIX-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 115.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.57
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?

The IUPAC name of 4-[[N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 22502055) is 4-[[N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide.

What is the SMILES notation for 4-[[N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?

The canonical SMILES for 4-[[N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide is O=C(Nc1nn[nH]n1)c1ccc(CN(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(C3=CCCCC3)cc2)cc1.

What is the InChIKey of 4-[[N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?

The InChIKey is QRFNREBZJLTFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F6N7O2/c31-29(32,33)22-14-23(30(34,35)36)16-24(15-22)37-28(45)43(25-12-10-20(11-13-25)19-4-2-1-3-5-19)17-18-6-8-21(9-7-18)26(44)38-27-39-41-42-40-27/h4,6-16H,1-3,5,17H2,(H,37,45)(H2,38,39,40,41,42,44).

What are the key properties of 4-[[N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?

4-[[N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 629.57 g/mol, XLogP of 7.69, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 22502055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).