ethyl 2-[4-[4-[N-[2-(3,5-dichloro-4-pyridinyl)-2-hydroxyethyl]-N-(2,2-dimethylpropyl)-N'-hydroxycarbamimidoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexyl]acetate

C28H38Cl2F3N5O4 — CID 162569797

About ethyl 2-[4-[4-[N-[2-(3,5-dichloro-4-pyridinyl)-2-hydroxyethyl]-N-(2,2-dimethylpropyl)-N'-hydroxycarbamimidoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexyl]acetate

ethyl 2-[4-[4-[N-[2-(3,5-dichloro-4-pyridinyl)-2-hydroxyethyl]-N-(2,2-dimethylpropyl)-N'-hydroxycarbamimidoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexyl]acetate (PubChem CID 162569797) has the molecular formula C28H38Cl2F3N5O4 and a molecular weight of 636.54 g/mol. Its IUPAC name is ethyl 2-[4-[4-[N-[2-(3,5-dichloro-4-pyridinyl)-2-hydroxyethyl]-N-(2,2-dimethylpropyl)-N'-hydroxycarbamimidoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[4-[N-[2-(3,5-dichloro-4-pyridinyl)-2-hydroxyethyl]-N-(2,2-dimethylpropyl)-N'-hydroxycarbamimidoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexyl]acetate
• PubChem CID: 162569797
• Molecular Formula: C28H38Cl2F3N5O4
• Molecular Weight: 636.54 g/mol
• Exact Mass: 635.23
• IUPAC Name: ethyl 2-[4-[4-[N-[2-(3,5-dichloro-4-pyridinyl)-2-hydroxyethyl]-N-(2,2-dimethylpropyl)-N'-hydroxycarbamimidoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexyl]acetate
• SMILES: CCOC(=O)CC1(C)CCC(n2ncc(C(=NO)N(CC(O)c3c(Cl)cncc3Cl)CC(C)(C)C)c2C(F)(F)F)CC1
• InChI: InChI=1S/C28H38Cl2F3N5O4/c1-6-42-22(40)11-27(5)9-7-17(8-10-27)38-24(28(31,32)33)18(12-35-38)25(36-41)37(16-26(2,3)4)15-21(39)23-19(29)13-34-14-20(23)30/h12-14,17,21,39,41H,6-11,15-16H2,1-5H3
• InChIKey: BQOMPWLXMBBTLA-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 113.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.54
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-[N-[2-(3,5-dichloro-4-pyridinyl)-2-hydroxyethyl]-N-(2,2-dimethylpropyl)-N'-hydroxycarbamimidoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexyl]acetate?

The IUPAC name of ethyl 2-[4-[4-[N-[2-(3,5-dichloro-4-pyridinyl)-2-hydroxyethyl]-N-(2,2-dimethylpropyl)-N'-hydroxycarbamimidoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexyl]acetate (CID 162569797) is ethyl 2-[4-[4-[N-[2-(3,5-dichloro-4-pyridinyl)-2-hydroxyethyl]-N-(2,2-dimethylpropyl)-N'-hydroxycarbamimidoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexyl]acetate.

What is the SMILES notation for ethyl 2-[4-[4-[N-[2-(3,5-dichloro-4-pyridinyl)-2-hydroxyethyl]-N-(2,2-dimethylpropyl)-N'-hydroxycarbamimidoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexyl]acetate?

The canonical SMILES for ethyl 2-[4-[4-[N-[2-(3,5-dichloro-4-pyridinyl)-2-hydroxyethyl]-N-(2,2-dimethylpropyl)-N'-hydroxycarbamimidoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexyl]acetate is CCOC(=O)CC1(C)CCC(n2ncc(C(=NO)N(CC(O)c3c(Cl)cncc3Cl)CC(C)(C)C)c2C(F)(F)F)CC1.

What is the InChIKey of ethyl 2-[4-[4-[N-[2-(3,5-dichloro-4-pyridinyl)-2-hydroxyethyl]-N-(2,2-dimethylpropyl)-N'-hydroxycarbamimidoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexyl]acetate?

The InChIKey is BQOMPWLXMBBTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38Cl2F3N5O4/c1-6-42-22(40)11-27(5)9-7-17(8-10-27)38-24(28(31,32)33)18(12-35-38)25(36-41)37(16-26(2,3)4)15-21(39)23-19(29)13-34-14-20(23)30/h12-14,17,21,39,41H,6-11,15-16H2,1-5H3.

What are the key properties of ethyl 2-[4-[4-[N-[2-(3,5-dichloro-4-pyridinyl)-2-hydroxyethyl]-N-(2,2-dimethylpropyl)-N'-hydroxycarbamimidoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexyl]acetate?

ethyl 2-[4-[4-[N-[2-(3,5-dichloro-4-pyridinyl)-2-hydroxyethyl]-N-(2,2-dimethylpropyl)-N'-hydroxycarbamimidoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexyl]acetate has a molecular weight of 636.54 g/mol, XLogP of 6.90, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[4-[N-[2-(3,5-dichloro-4-pyridinyl)-2-hydroxyethyl]-N-(2,2-dimethylpropyl)-N'-hydroxycarbamimidoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexyl]acetate is sourced from PubChem (CID 162569797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).