4-[[(4-tert-butylcyclohexyl)-[2-[3-thiophen-3-yl-5-(trifluoromethyl)anilino]acetyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide

C₃₂H₃₆F₃N₇O₂S — CID 163601745

About 4-[[(4-tert-butylcyclohexyl)-[2-[3-thiophen-3-yl-5-(trifluoromethyl)anilino]acetyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide

4-[[(4-tert-butylcyclohexyl)-[2-[3-thiophen-3-yl-5-(trifluoromethyl)anilino]acetyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 163601745) has the molecular formula C₃₂H₃₆F₃N₇O₂S and a molecular weight of 639.75 g/mol. Its IUPAC name is 4-[[(4-tert-butylcyclohexyl)-[2-[3-thiophen-3-yl-5-(trifluoromethyl)anilino]acetyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

• Compound Name: 4-[[(4-tert-butylcyclohexyl)-[2-[3-thiophen-3-yl-5-(trifluoromethyl)anilino]acetyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
• PubChem CID: 163601745
• Molecular Formula: C₃₂H₃₆F₃N₇O₂S
• Molecular Weight: 639.75 g/mol
• Exact Mass: 639.26
• IUPAC Name: 4-[[(4-tert-butylcyclohexyl)-[2-[3-thiophen-3-yl-5-(trifluoromethyl)anilino]acetyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
• SMILES: CC(C)(C)C1CCC(N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)C(=O)CNc2cc(-c3ccsc3)cc(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C32H36F3N7O2S/c1-31(2,3)24-8-10-27(11-9-24)42(18-20-4-6-21(7-5-20)29(44)37-30-38-40-41-39-30)28(43)17-36-26-15-23(22-12-13-45-19-22)14-25(16-26)32(33,34)35/h4-7,12-16,19,24,27,36H,8-11,17-18H2,1-3H3,(H2,37,38,39,40,41,44)
• InChIKey: GYFYINIQUSRJDP-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 115.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.75
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[[(4-tert-butylcyclohexyl)-[2-[3-thiophen-3-yl-5-(trifluoromethyl)anilino]acetyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 163601745) is 4-[[(4-tert-butylcyclohexyl)-[2-[3-thiophen-3-yl-5-(trifluoromethyl)anilino]acetyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide.

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

The canonical SMILES for 4-[[(4-tert-butylcyclohexyl)-[2-[3-thiophen-3-yl-5-(trifluoromethyl)anilino]acetyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide is CC(C)(C)C1CCC(N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)C(=O)CNc2cc(-c3ccsc3)cc(C(F)(F)F)c2)CC1.

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

The InChIKey is GYFYINIQUSRJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3N7O2S/c1-31(2,3)24-8-10-27(11-9-24)42(18-20-4-6-21(7-5-20)29(44)37-30-38-40-41-39-30)28(43)17-36-26-15-23(22-12-13-45-19-22)14-25(16-26)32(33,34)35/h4-7,12-16,19,24,27,36H,8-11,17-18H2,1-3H3,(H2,37,38,39,40,41,44).

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

4-[[(4-tert-butylcyclohexyl)-[2-[3-thiophen-3-yl-5-(trifluoromethyl)anilino]acetyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 639.75 g/mol, XLogP of 7.24, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(4-tert-butylcyclohexyl)-[2-[3-thiophen-3-yl-5-(trifluoromethyl)anilino]acetyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 163601745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163601745 — identifiers, structure, computed properties (public domain)

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