1-[3-[3,3-difluoro-2-methyl-1-(7-methylcyclohepten-1-yl)propyl]-4-methylcyclohexyl]-2-[4-[[4-(4-ethylcyclohexyl)piperidin-1-yl]methyl]-3-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol

C43H70F5NO — CID 123378307

About 1-[3-[3,3-difluoro-2-methyl-1-(7-methylcyclohepten-1-yl)propyl]-4-methylcyclohexyl]-2-[4-[[4-(4-ethylcyclohexyl)piperidin-1-yl]methyl]-3-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol

1-[3-[3,3-difluoro-2-methyl-1-(7-methylcyclohepten-1-yl)propyl]-4-methylcyclohexyl]-2-[4-[[4-(4-ethylcyclohexyl)piperidin-1-yl]methyl]-3-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol (PubChem CID 123378307) has the molecular formula C43H70F5NO and a molecular weight of 712.03 g/mol. Its IUPAC name is 1-[3-[3,3-difluoro-2-methyl-1-(7-methylcyclohepten-1-yl)propyl]-4-methylcyclohexyl]-2-[4-[[4-(4-ethylcyclohexyl)piperidin-1-yl]methyl]-3-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol.

Molecular Properties

• Compound Name: 1-[3-[3,3-difluoro-2-methyl-1-(7-methylcyclohepten-1-yl)propyl]-4-methylcyclohexyl]-2-[4-[[4-(4-ethylcyclohexyl)piperidin-1-yl]methyl]-3-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol
• PubChem CID: 123378307
• Molecular Formula: C43H70F5NO
• Molecular Weight: 712.03 g/mol
• Exact Mass: 711.54
• IUPAC Name: 1-[3-[3,3-difluoro-2-methyl-1-(7-methylcyclohepten-1-yl)propyl]-4-methylcyclohexyl]-2-[4-[[4-(4-ethylcyclohexyl)piperidin-1-yl]methyl]-3-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol
• SMILES: C=C(C1CCC(CN2CCC(C3CCC(CC)CC3)CC2)C(C(F)(F)F)C1)C(O)C1CCC(C)C(C(C2=CCCCCC2C)C(C)C(F)F)C1
• InChI: InChI=1S/C43H70F5NO/c1-6-31-13-16-32(17-14-31)33-20-22-49(23-21-33)26-36-19-18-34(25-39(36)43(46,47)48)29(4)41(50)35-15-12-28(3)38(24-35)40(30(5)42(44)45)37-11-9-7-8-10-27(37)2/h11,27-28,30-36,38-42,50H,4,6-10,12-26H2,1-3,5H3
• InChIKey: LKONYSNIFDRHAT-UHFFFAOYSA-N
• XLogP: 12.13
• TPSA: 23.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.03
LogP ≤ 5	12.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3,3-difluoro-2-methyl-1-(7-methylcyclohepten-1-yl)propyl]-4-methylcyclohexyl]-2-[4-[[4-(4-ethylcyclohexyl)piperidin-1-yl]methyl]-3-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol?

The IUPAC name of 1-[3-[3,3-difluoro-2-methyl-1-(7-methylcyclohepten-1-yl)propyl]-4-methylcyclohexyl]-2-[4-[[4-(4-ethylcyclohexyl)piperidin-1-yl]methyl]-3-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol (CID 123378307) is 1-[3-[3,3-difluoro-2-methyl-1-(7-methylcyclohepten-1-yl)propyl]-4-methylcyclohexyl]-2-[4-[[4-(4-ethylcyclohexyl)piperidin-1-yl]methyl]-3-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol.

What is the SMILES notation for 1-[3-[3,3-difluoro-2-methyl-1-(7-methylcyclohepten-1-yl)propyl]-4-methylcyclohexyl]-2-[4-[[4-(4-ethylcyclohexyl)piperidin-1-yl]methyl]-3-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol?

The canonical SMILES for 1-[3-[3,3-difluoro-2-methyl-1-(7-methylcyclohepten-1-yl)propyl]-4-methylcyclohexyl]-2-[4-[[4-(4-ethylcyclohexyl)piperidin-1-yl]methyl]-3-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol is C=C(C1CCC(CN2CCC(C3CCC(CC)CC3)CC2)C(C(F)(F)F)C1)C(O)C1CCC(C)C(C(C2=CCCCCC2C)C(C)C(F)F)C1.

What is the InChIKey of 1-[3-[3,3-difluoro-2-methyl-1-(7-methylcyclohepten-1-yl)propyl]-4-methylcyclohexyl]-2-[4-[[4-(4-ethylcyclohexyl)piperidin-1-yl]methyl]-3-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol?

The InChIKey is LKONYSNIFDRHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H70F5NO/c1-6-31-13-16-32(17-14-31)33-20-22-49(23-21-33)26-36-19-18-34(25-39(36)43(46,47)48)29(4)41(50)35-15-12-28(3)38(24-35)40(30(5)42(44)45)37-11-9-7-8-10-27(37)2/h11,27-28,30-36,38-42,50H,4,6-10,12-26H2,1-3,5H3.

What are the key properties of 1-[3-[3,3-difluoro-2-methyl-1-(7-methylcyclohepten-1-yl)propyl]-4-methylcyclohexyl]-2-[4-[[4-(4-ethylcyclohexyl)piperidin-1-yl]methyl]-3-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol?

1-[3-[3,3-difluoro-2-methyl-1-(7-methylcyclohepten-1-yl)propyl]-4-methylcyclohexyl]-2-[4-[[4-(4-ethylcyclohexyl)piperidin-1-yl]methyl]-3-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol has a molecular weight of 712.03 g/mol, XLogP of 12.13, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3,3-difluoro-2-methyl-1-(7-methylcyclohepten-1-yl)propyl]-4-methylcyclohexyl]-2-[4-[[4-(4-ethylcyclohexyl)piperidin-1-yl]methyl]-3-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol is sourced from PubChem (CID 123378307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).