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

C32H36F3N7O2S — CID 163601745

IUPAC4-[[(4-tert-butylcyclohexyl)-[2-[3-thiophen-3-yl-5-(trifluoromethyl)anilino]acetyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCC(C)(C)C1CCC(N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)C(=O)CNc2cc(-c3ccsc3)cc(C(F)(F)F)c2)CC1
InChIInChI=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)
InChIKeyGYFYINIQUSRJDP-UHFFFAOYSA-N
MW639.75 g/mol
LogP7.24
Rot. Bonds9

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 Name4-[[(4-tert-butylcyclohexyl)-[2-[3-thiophen-3-yl-5-(trifluoromethyl)anilino]acetyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
PubChem CID163601745
Molecular FormulaC32H36F3N7O2S
Molecular Weight639.75 g/mol
Exact Mass639.26
IUPAC Name4-[[(4-tert-butylcyclohexyl)-[2-[3-thiophen-3-yl-5-(trifluoromethyl)anilino]acetyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCC(C)(C)C1CCC(N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)C(=O)CNc2cc(-c3ccsc3)cc(C(F)(F)F)c2)CC1
InChIInChI=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)
InChIKeyGYFYINIQUSRJDP-UHFFFAOYSA-N
XLogP7.24
TPSA115.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.75
LogP ≤ 57.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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).