1-[3-[amino-[2-ethenyl-5-(3-methylcyclopent-3-en-1-yl)pyrrolidin-1-yl]methyl]-4-methylcyclohexyl]-3-[4-(4-ethylcyclohexyl)-3-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol

C38H61F3N2O — CID 123712295

About 1-[3-[amino-[2-ethenyl-5-(3-methylcyclopent-3-en-1-yl)pyrrolidin-1-yl]methyl]-4-methylcyclohexyl]-3-[4-(4-ethylcyclohexyl)-3-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol

1-[3-[amino-[2-ethenyl-5-(3-methylcyclopent-3-en-1-yl)pyrrolidin-1-yl]methyl]-4-methylcyclohexyl]-3-[4-(4-ethylcyclohexyl)-3-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol (PubChem CID 123712295) has the molecular formula C38H61F3N2O and a molecular weight of 618.91 g/mol. Its IUPAC name is 1-[3-[amino-[2-ethenyl-5-(3-methylcyclopent-3-en-1-yl)pyrrolidin-1-yl]methyl]-4-methylcyclohexyl]-3-[4-(4-ethylcyclohexyl)-3-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol.

Molecular Properties

• Compound Name: 1-[3-[amino-[2-ethenyl-5-(3-methylcyclopent-3-en-1-yl)pyrrolidin-1-yl]methyl]-4-methylcyclohexyl]-3-[4-(4-ethylcyclohexyl)-3-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol
• PubChem CID: 123712295
• Molecular Formula: C38H61F3N2O
• Molecular Weight: 618.91 g/mol
• Exact Mass: 618.47
• IUPAC Name: 1-[3-[amino-[2-ethenyl-5-(3-methylcyclopent-3-en-1-yl)pyrrolidin-1-yl]methyl]-4-methylcyclohexyl]-3-[4-(4-ethylcyclohexyl)-3-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol
• SMILES: C=CC1CCC(C2CC=C(C)C2)N1C(N)C1CC(C(O)C=CC2CCC(C3CCC(CC)CC3)C(C(F)(F)F)C2)CCC1C
• InChI: InChI=1S/C38H61F3N2O/c1-5-26-9-15-28(16-10-26)32-18-11-27(22-34(32)38(39,40)41)12-20-36(44)30-14-8-25(4)33(23-30)37(42)43-31(6-2)17-19-35(43)29-13-7-24(3)21-29/h6-7,12,20,25-37,44H,2,5,8-11,13-19,21-23,42H2,1,3-4H3
• InChIKey: XQEFBZKMHASWCY-UHFFFAOYSA-N
• XLogP: 9.43
• TPSA: 49.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.91
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[amino-[2-ethenyl-5-(3-methylcyclopent-3-en-1-yl)pyrrolidin-1-yl]methyl]-4-methylcyclohexyl]-3-[4-(4-ethylcyclohexyl)-3-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol?

The IUPAC name of 1-[3-[amino-[2-ethenyl-5-(3-methylcyclopent-3-en-1-yl)pyrrolidin-1-yl]methyl]-4-methylcyclohexyl]-3-[4-(4-ethylcyclohexyl)-3-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol (CID 123712295) is 1-[3-[amino-[2-ethenyl-5-(3-methylcyclopent-3-en-1-yl)pyrrolidin-1-yl]methyl]-4-methylcyclohexyl]-3-[4-(4-ethylcyclohexyl)-3-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol.

What is the SMILES notation for 1-[3-[amino-[2-ethenyl-5-(3-methylcyclopent-3-en-1-yl)pyrrolidin-1-yl]methyl]-4-methylcyclohexyl]-3-[4-(4-ethylcyclohexyl)-3-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol?

The canonical SMILES for 1-[3-[amino-[2-ethenyl-5-(3-methylcyclopent-3-en-1-yl)pyrrolidin-1-yl]methyl]-4-methylcyclohexyl]-3-[4-(4-ethylcyclohexyl)-3-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol is C=CC1CCC(C2CC=C(C)C2)N1C(N)C1CC(C(O)C=CC2CCC(C3CCC(CC)CC3)C(C(F)(F)F)C2)CCC1C.

What is the InChIKey of 1-[3-[amino-[2-ethenyl-5-(3-methylcyclopent-3-en-1-yl)pyrrolidin-1-yl]methyl]-4-methylcyclohexyl]-3-[4-(4-ethylcyclohexyl)-3-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol?

The InChIKey is XQEFBZKMHASWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H61F3N2O/c1-5-26-9-15-28(16-10-26)32-18-11-27(22-34(32)38(39,40)41)12-20-36(44)30-14-8-25(4)33(23-30)37(42)43-31(6-2)17-19-35(43)29-13-7-24(3)21-29/h6-7,12,20,25-37,44H,2,5,8-11,13-19,21-23,42H2,1,3-4H3.

What are the key properties of 1-[3-[amino-[2-ethenyl-5-(3-methylcyclopent-3-en-1-yl)pyrrolidin-1-yl]methyl]-4-methylcyclohexyl]-3-[4-(4-ethylcyclohexyl)-3-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol?

1-[3-[amino-[2-ethenyl-5-(3-methylcyclopent-3-en-1-yl)pyrrolidin-1-yl]methyl]-4-methylcyclohexyl]-3-[4-(4-ethylcyclohexyl)-3-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol has a molecular weight of 618.91 g/mol, XLogP of 9.43, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[amino-[2-ethenyl-5-(3-methylcyclopent-3-en-1-yl)pyrrolidin-1-yl]methyl]-4-methylcyclohexyl]-3-[4-(4-ethylcyclohexyl)-3-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol is sourced from PubChem (CID 123712295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).