2-[3-(3-methyl-4-methylidenecyclohexyl)-5-(trifluoromethyl)cyclohexyl]-1-[4-methyl-3-[9-(3-methyl-4-methylidenecyclopentyl)-3-azabicyclo[4.4.1]undec-1(11)-en-2-yl]cyclohexyl]ethanol

C41H64F3NO — CID 123788086

IUPAC2-[3-(3-methyl-4-methylidenecyclohexyl)-5-(trifluoromethyl)cyclohexyl]-1-[4-methyl-3-[9-(3-methyl-4-methylidenecyclopentyl)-3-azabicyclo[4.4.1]undec-1(11)-en-2-yl]cyclohexyl]ethanol
SMILESC=C1CCC(C2CC(CC(O)C3CCC(C)C(C4NCCC5C=C4CC(C4CC(=C)C(C)C4)CC5)C3)CC(C(F)(F)F)C2)CC1C
InChIInChI=1S/C41H64F3NO/c1-24-6-9-31(14-26(24)3)35-18-30(19-37(22-35)41(42,43)44)20-39(46)33-10-7-25(2)38(23-33)40-36-17-29(12-13-45-40)8-11-32(21-36)34-15-27(4)28(5)16-34/h17,25-26,28-35,37-40,45-46H,1,4,6-16,18-23H2,2-3,5H3
InChIKeyJMFGXUOWSRFHLM-UHFFFAOYSA-N
MW643.96 g/mol
LogP10.68
Rot. Bonds6

About 2-[3-(3-methyl-4-methylidenecyclohexyl)-5-(trifluoromethyl)cyclohexyl]-1-[4-methyl-3-[9-(3-methyl-4-methylidenecyclopentyl)-3-azabicyclo[4.4.1]undec-1(11)-en-2-yl]cyclohexyl]ethanol

2-[3-(3-methyl-4-methylidenecyclohexyl)-5-(trifluoromethyl)cyclohexyl]-1-[4-methyl-3-[9-(3-methyl-4-methylidenecyclopentyl)-3-azabicyclo[4.4.1]undec-1(11)-en-2-yl]cyclohexyl]ethanol (PubChem CID 123788086) has the molecular formula C41H64F3NO and a molecular weight of 643.96 g/mol. Its IUPAC name is 2-[3-(3-methyl-4-methylidenecyclohexyl)-5-(trifluoromethyl)cyclohexyl]-1-[4-methyl-3-[9-(3-methyl-4-methylidenecyclopentyl)-3-azabicyclo[4.4.1]undec-1(11)-en-2-yl]cyclohexyl]ethanol.

Molecular Properties

Compound Name2-[3-(3-methyl-4-methylidenecyclohexyl)-5-(trifluoromethyl)cyclohexyl]-1-[4-methyl-3-[9-(3-methyl-4-methylidenecyclopentyl)-3-azabicyclo[4.4.1]undec-1(11)-en-2-yl]cyclohexyl]ethanol
PubChem CID123788086
Molecular FormulaC41H64F3NO
Molecular Weight643.96 g/mol
Exact Mass643.49
IUPAC Name2-[3-(3-methyl-4-methylidenecyclohexyl)-5-(trifluoromethyl)cyclohexyl]-1-[4-methyl-3-[9-(3-methyl-4-methylidenecyclopentyl)-3-azabicyclo[4.4.1]undec-1(11)-en-2-yl]cyclohexyl]ethanol
SMILESC=C1CCC(C2CC(CC(O)C3CCC(C)C(C4NCCC5C=C4CC(C4CC(=C)C(C)C4)CC5)C3)CC(C(F)(F)F)C2)CC1C
InChIInChI=1S/C41H64F3NO/c1-24-6-9-31(14-26(24)3)35-18-30(19-37(22-35)41(42,43)44)20-39(46)33-10-7-25(2)38(23-33)40-36-17-29(12-13-45-40)8-11-32(21-36)34-15-27(4)28(5)16-34/h17,25-26,28-35,37-40,45-46H,1,4,6-16,18-23H2,2-3,5H3
InChIKeyJMFGXUOWSRFHLM-UHFFFAOYSA-N
XLogP10.68
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.96
LogP ≤ 510.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[3-(3-methyl-4-methylidenecyclohexyl)-5-(trifluoromethyl)cyclohexyl]-1-[4-methyl-3-[9-(3-methyl-4-methylidenecyclopentyl)-3-azabicyclo[4.4.1]undec-1(11)-en-2-yl]cyclohexyl]ethanol with MolForge

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Related Compounds

1-[3-(1,2-dimethyl-3,5,6,7,8,8a-hexahydro-1H-cyclohepta[c]pyrrol-3-yl)-4-methylcyclohexyl]-2-[4-[2-[4-(methylamino)cyclohexyl]ethyl]-3-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol
CID 123189028
4-[2-[4-[[[3-[2-(difluoromethyl)-3-methylidene-2,3a,4,5,6,7-hexahydro-1H-azulen-1-yl]-4-methylcyclohexyl]-hydroxymethyl]amino]-2-(trifluoromethyl)cyclohexyl]ethylidene]cyclohexan-1-ol
CID 123261531
[4-Methyl-3-[6-(3-methylidenecyclohexyl)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrol-3-yl]cyclohexyl]-[[3-(3-methyl-4-methylidenecyclopent-2-en-1-yl)-5-(trifluoromethyl)cyclohexyl]amino]methanol
CID 123519488
1-[3-[(4-Cyclohexyl-7-prop-2-enylcyclohepten-1-yl)-(methylamino)methyl]-4-methylcyclohexyl]-2-[4-[(4,4-dimethylcyclohexyl)methyl]-3-(trifluoromethyl)cyclohexyl]ethanol
CID 123684543
[3-[Amino-(3-aminocyclohexen-1-yl)methyl]-4-methylcyclohexyl]-[4-(4-pyrrolidin-3-ylcyclopenten-1-yl)-3-(trifluoromethyl)cyclohexyl]methanol
CID 123913652

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methyl-4-methylidenecyclohexyl)-5-(trifluoromethyl)cyclohexyl]-1-[4-methyl-3-[9-(3-methyl-4-methylidenecyclopentyl)-3-azabicyclo[4.4.1]undec-1(11)-en-2-yl]cyclohexyl]ethanol?
The IUPAC name of 2-[3-(3-methyl-4-methylidenecyclohexyl)-5-(trifluoromethyl)cyclohexyl]-1-[4-methyl-3-[9-(3-methyl-4-methylidenecyclopentyl)-3-azabicyclo[4.4.1]undec-1(11)-en-2-yl]cyclohexyl]ethanol (CID 123788086) is 2-[3-(3-methyl-4-methylidenecyclohexyl)-5-(trifluoromethyl)cyclohexyl]-1-[4-methyl-3-[9-(3-methyl-4-methylidenecyclopentyl)-3-azabicyclo[4.4.1]undec-1(11)-en-2-yl]cyclohexyl]ethanol.
What is the SMILES notation for 2-[3-(3-methyl-4-methylidenecyclohexyl)-5-(trifluoromethyl)cyclohexyl]-1-[4-methyl-3-[9-(3-methyl-4-methylidenecyclopentyl)-3-azabicyclo[4.4.1]undec-1(11)-en-2-yl]cyclohexyl]ethanol?
The canonical SMILES for 2-[3-(3-methyl-4-methylidenecyclohexyl)-5-(trifluoromethyl)cyclohexyl]-1-[4-methyl-3-[9-(3-methyl-4-methylidenecyclopentyl)-3-azabicyclo[4.4.1]undec-1(11)-en-2-yl]cyclohexyl]ethanol is C=C1CCC(C2CC(CC(O)C3CCC(C)C(C4NCCC5C=C4CC(C4CC(=C)C(C)C4)CC5)C3)CC(C(F)(F)F)C2)CC1C.
What is the InChIKey of 2-[3-(3-methyl-4-methylidenecyclohexyl)-5-(trifluoromethyl)cyclohexyl]-1-[4-methyl-3-[9-(3-methyl-4-methylidenecyclopentyl)-3-azabicyclo[4.4.1]undec-1(11)-en-2-yl]cyclohexyl]ethanol?
The InChIKey is JMFGXUOWSRFHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H64F3NO/c1-24-6-9-31(14-26(24)3)35-18-30(19-37(22-35)41(42,43)44)20-39(46)33-10-7-25(2)38(23-33)40-36-17-29(12-13-45-40)8-11-32(21-36)34-15-27(4)28(5)16-34/h17,25-26,28-35,37-40,45-46H,1,4,6-16,18-23H2,2-3,5H3.
What are the key properties of 2-[3-(3-methyl-4-methylidenecyclohexyl)-5-(trifluoromethyl)cyclohexyl]-1-[4-methyl-3-[9-(3-methyl-4-methylidenecyclopentyl)-3-azabicyclo[4.4.1]undec-1(11)-en-2-yl]cyclohexyl]ethanol?
2-[3-(3-methyl-4-methylidenecyclohexyl)-5-(trifluoromethyl)cyclohexyl]-1-[4-methyl-3-[9-(3-methyl-4-methylidenecyclopentyl)-3-azabicyclo[4.4.1]undec-1(11)-en-2-yl]cyclohexyl]ethanol has a molecular weight of 643.96 g/mol, XLogP of 10.68, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methyl-4-methylidenecyclohexyl)-5-(trifluoromethyl)cyclohexyl]-1-[4-methyl-3-[9-(3-methyl-4-methylidenecyclopentyl)-3-azabicyclo[4.4.1]undec-1(11)-en-2-yl]cyclohexyl]ethanol is sourced from PubChem (CID 123788086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).