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

C29H33F3N6O2 — CID 23550059

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

4-[[(4-tert-butylcyclohexyl)-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 23550059) has the molecular formula C29H33F3N6O2 and a molecular weight of 554.62 g/mol. Its IUPAC name is 4-[[(4-tert-butylcyclohexyl)-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

• Compound Name: 4-[[(4-tert-butylcyclohexyl)-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
• PubChem CID: 23550059
• Molecular Formula: C29H33F3N6O2
• Molecular Weight: 554.62 g/mol
• Exact Mass: 554.26
• IUPAC Name: 4-[[(4-tert-butylcyclohexyl)-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
• SMILES: CC(C)(C)C1CCC(N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)C(=O)/C=C/c2cccc(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C29H33F3N6O2/c1-28(2,3)22-12-14-24(15-13-22)38(25(39)16-9-19-5-4-6-23(17-19)29(30,31)32)18-20-7-10-21(11-8-20)26(40)33-27-34-36-37-35-27/h4-11,16-17,22,24H,12-15,18H2,1-3H3,(H2,33,34,35,36,37,40)/b16-9+
• InChIKey: YTGOAUFOHDGYAU-CXUHLZMHSA-N
• XLogP: 6.12
• TPSA: 103.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.62
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[[(4-tert-butylcyclohexyl)-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 23550059) is 4-[[(4-tert-butylcyclohexyl)-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide.

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

The canonical SMILES for 4-[[(4-tert-butylcyclohexyl)-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide is CC(C)(C)C1CCC(N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)C(=O)/C=C/c2cccc(C(F)(F)F)c2)CC1.

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

The InChIKey is YTGOAUFOHDGYAU-CXUHLZMHSA-N. The full InChI is InChI=1S/C29H33F3N6O2/c1-28(2,3)22-12-14-24(15-13-22)38(25(39)16-9-19-5-4-6-23(17-19)29(30,31)32)18-20-7-10-21(11-8-20)26(40)33-27-34-36-37-35-27/h4-11,16-17,22,24H,12-15,18H2,1-3H3,(H2,33,34,35,36,37,40)/b16-9+.

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

4-[[(4-tert-butylcyclohexyl)-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 554.62 g/mol, XLogP of 6.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(4-tert-butylcyclohexyl)-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 23550059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).