1-[3-(3,6,7a-trimethyl-1,3a,4,5,6,7-hexahydroisoindol-1-yl)-4-methylcyclohexyl]-2-[3-(piperidin-3-ylidenemethyl)-5-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol

C34H53F3N2O — CID 123798096

IUPAC1-[3-(3,6,7a-trimethyl-1,3a,4,5,6,7-hexahydroisoindol-1-yl)-4-methylcyclohexyl]-2-[3-(piperidin-3-ylidenemethyl)-5-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol
SMILESC=C(C1CC(C=C2CCCNC2)CC(C(F)(F)F)C1)C(O)C1CCC(C)C(C2N=C(C)C3CCC(C)CC32C)C1
InChIInChI=1S/C34H53F3N2O/c1-20-8-11-30-23(4)39-32(33(30,5)18-20)29-17-26(10-9-21(29)2)31(40)22(3)27-14-25(13-24-7-6-12-38-19-24)15-28(16-27)34(35,36)37/h13,20-21,25-32,38,40H,3,6-12,14-19H2,1-2,4-5H3
InChIKeyWOHAFNBPFVOQRK-UHFFFAOYSA-N
MW562.81 g/mol
LogP8.15
Rot. Bonds5

About 1-[3-(3,6,7a-trimethyl-1,3a,4,5,6,7-hexahydroisoindol-1-yl)-4-methylcyclohexyl]-2-[3-(piperidin-3-ylidenemethyl)-5-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol

1-[3-(3,6,7a-trimethyl-1,3a,4,5,6,7-hexahydroisoindol-1-yl)-4-methylcyclohexyl]-2-[3-(piperidin-3-ylidenemethyl)-5-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol (PubChem CID 123798096) has the molecular formula C34H53F3N2O and a molecular weight of 562.81 g/mol. Its IUPAC name is 1-[3-(3,6,7a-trimethyl-1,3a,4,5,6,7-hexahydroisoindol-1-yl)-4-methylcyclohexyl]-2-[3-(piperidin-3-ylidenemethyl)-5-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol.

Molecular Properties

Compound Name1-[3-(3,6,7a-trimethyl-1,3a,4,5,6,7-hexahydroisoindol-1-yl)-4-methylcyclohexyl]-2-[3-(piperidin-3-ylidenemethyl)-5-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol
PubChem CID123798096
Molecular FormulaC34H53F3N2O
Molecular Weight562.81 g/mol
Exact Mass562.41
IUPAC Name1-[3-(3,6,7a-trimethyl-1,3a,4,5,6,7-hexahydroisoindol-1-yl)-4-methylcyclohexyl]-2-[3-(piperidin-3-ylidenemethyl)-5-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol
SMILESC=C(C1CC(C=C2CCCNC2)CC(C(F)(F)F)C1)C(O)C1CCC(C)C(C2N=C(C)C3CCC(C)CC32C)C1
InChIInChI=1S/C34H53F3N2O/c1-20-8-11-30-23(4)39-32(33(30,5)18-20)29-17-26(10-9-21(29)2)31(40)22(3)27-14-25(13-24-7-6-12-38-19-24)15-28(16-27)34(35,36)37/h13,20-21,25-32,38,40H,3,6-12,14-19H2,1-2,4-5H3
InChIKeyWOHAFNBPFVOQRK-UHFFFAOYSA-N
XLogP8.15
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.81
LogP ≤ 58.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,6,7a-trimethyl-1,3a,4,5,6,7-hexahydroisoindol-1-yl)-4-methylcyclohexyl]-2-[3-(piperidin-3-ylidenemethyl)-5-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol?
The IUPAC name of 1-[3-(3,6,7a-trimethyl-1,3a,4,5,6,7-hexahydroisoindol-1-yl)-4-methylcyclohexyl]-2-[3-(piperidin-3-ylidenemethyl)-5-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol (CID 123798096) is 1-[3-(3,6,7a-trimethyl-1,3a,4,5,6,7-hexahydroisoindol-1-yl)-4-methylcyclohexyl]-2-[3-(piperidin-3-ylidenemethyl)-5-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol.
What is the SMILES notation for 1-[3-(3,6,7a-trimethyl-1,3a,4,5,6,7-hexahydroisoindol-1-yl)-4-methylcyclohexyl]-2-[3-(piperidin-3-ylidenemethyl)-5-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol?
The canonical SMILES for 1-[3-(3,6,7a-trimethyl-1,3a,4,5,6,7-hexahydroisoindol-1-yl)-4-methylcyclohexyl]-2-[3-(piperidin-3-ylidenemethyl)-5-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol is C=C(C1CC(C=C2CCCNC2)CC(C(F)(F)F)C1)C(O)C1CCC(C)C(C2N=C(C)C3CCC(C)CC32C)C1.
What is the InChIKey of 1-[3-(3,6,7a-trimethyl-1,3a,4,5,6,7-hexahydroisoindol-1-yl)-4-methylcyclohexyl]-2-[3-(piperidin-3-ylidenemethyl)-5-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol?
The InChIKey is WOHAFNBPFVOQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H53F3N2O/c1-20-8-11-30-23(4)39-32(33(30,5)18-20)29-17-26(10-9-21(29)2)31(40)22(3)27-14-25(13-24-7-6-12-38-19-24)15-28(16-27)34(35,36)37/h13,20-21,25-32,38,40H,3,6-12,14-19H2,1-2,4-5H3.
What are the key properties of 1-[3-(3,6,7a-trimethyl-1,3a,4,5,6,7-hexahydroisoindol-1-yl)-4-methylcyclohexyl]-2-[3-(piperidin-3-ylidenemethyl)-5-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol?
1-[3-(3,6,7a-trimethyl-1,3a,4,5,6,7-hexahydroisoindol-1-yl)-4-methylcyclohexyl]-2-[3-(piperidin-3-ylidenemethyl)-5-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol has a molecular weight of 562.81 g/mol, XLogP of 8.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,6,7a-trimethyl-1,3a,4,5,6,7-hexahydroisoindol-1-yl)-4-methylcyclohexyl]-2-[3-(piperidin-3-ylidenemethyl)-5-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol is sourced from PubChem (CID 123798096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).