4-[[[4-bromo-3-(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide

C27H31BrF3N7O2 — CID 23549911

About 4-[[[4-bromo-3-(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide

4-[[[4-bromo-3-(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 23549911) has the molecular formula C27H31BrF3N7O2 and a molecular weight of 622.49 g/mol. Its IUPAC name is 4-[[[4-bromo-3-(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

• Compound Name: 4-[[[4-bromo-3-(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
• PubChem CID: 23549911
• Molecular Formula: C27H31BrF3N7O2
• Molecular Weight: 622.49 g/mol
• Exact Mass: 621.17
• IUPAC Name: 4-[[[4-bromo-3-(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
• SMILES: CC(C)(C)C1CCC(N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)C(=O)Nc2ccc(Br)c(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C27H31BrF3N7O2/c1-26(2,3)18-8-11-20(12-9-18)38(25(40)32-19-10-13-22(28)21(14-19)27(29,30)31)15-16-4-6-17(7-5-16)23(39)33-24-34-36-37-35-24/h4-7,10,13-14,18,20H,8-9,11-12,15H2,1-3H3,(H,32,40)(H2,33,34,35,36,37,39)
• InChIKey: HJIKZYZVTKTFNR-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 115.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.49
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-bromo-3-(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?

The IUPAC name of 4-[[[4-bromo-3-(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 23549911) is 4-[[[4-bromo-3-(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide.

What is the SMILES notation for 4-[[[4-bromo-3-(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?

The canonical SMILES for 4-[[[4-bromo-3-(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide is CC(C)(C)C1CCC(N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)C(=O)Nc2ccc(Br)c(C(F)(F)F)c2)CC1.

What is the InChIKey of 4-[[[4-bromo-3-(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?

The InChIKey is HJIKZYZVTKTFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31BrF3N7O2/c1-26(2,3)18-8-11-20(12-9-18)38(25(40)32-19-10-13-22(28)21(14-19)27(29,30)31)15-16-4-6-17(7-5-16)23(39)33-24-34-36-37-35-24/h4-7,10,13-14,18,20H,8-9,11-12,15H2,1-3H3,(H,32,40)(H2,33,34,35,36,37,39).

What are the key properties of 4-[[[4-bromo-3-(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?

4-[[[4-bromo-3-(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 622.49 g/mol, XLogP of 6.87, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[4-bromo-3-(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 23549911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).