3-imino-3-[3-(6-methylhept-5-en-3-yl)-5-(trifluoromethyl)cyclohexyl]-1-[4-methyl-3-[3-methyl-6-(oxan-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-isoindol-1-yl]cyclohexyl]propan-1-ol

C40H65F3N2O2 — CID 123369189

IUPAC3-imino-3-[3-(6-methylhept-5-en-3-yl)-5-(trifluoromethyl)cyclohexyl]-1-[4-methyl-3-[3-methyl-6-(oxan-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-isoindol-1-yl]cyclohexyl]propan-1-ol
SMILES[H]/N=C(/CC(O)C1CCC(C)C(C2N=C(C)C3CCC(CC4CCOCC4)CC32)C1)C1CC(C(CC)CC=C(C)C)CC(C(F)(F)F)C1
InChIInChI=1S/C40H65F3N2O2/c1-6-29(10-7-24(2)3)31-19-32(21-33(20-31)40(41,42)43)37(44)23-38(46)30-11-8-25(4)35(22-30)39-36-18-28(9-12-34(36)26(5)45-39)17-27-13-15-47-16-14-27/h7,25,27-36,38-39,44,46H,6,8-23H2,1-5H3/b44-37-
InChIKeyUVWAJSVOXTVLPD-LWIPBWEKSA-N
MW662.97 g/mol
LogP10.48
Rot. Bonds11

About 3-imino-3-[3-(6-methylhept-5-en-3-yl)-5-(trifluoromethyl)cyclohexyl]-1-[4-methyl-3-[3-methyl-6-(oxan-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-isoindol-1-yl]cyclohexyl]propan-1-ol

3-imino-3-[3-(6-methylhept-5-en-3-yl)-5-(trifluoromethyl)cyclohexyl]-1-[4-methyl-3-[3-methyl-6-(oxan-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-isoindol-1-yl]cyclohexyl]propan-1-ol (PubChem CID 123369189) has the molecular formula C40H65F3N2O2 and a molecular weight of 662.97 g/mol. Its IUPAC name is 3-imino-3-[3-(6-methylhept-5-en-3-yl)-5-(trifluoromethyl)cyclohexyl]-1-[4-methyl-3-[3-methyl-6-(oxan-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-isoindol-1-yl]cyclohexyl]propan-1-ol.

Molecular Properties

Compound Name3-imino-3-[3-(6-methylhept-5-en-3-yl)-5-(trifluoromethyl)cyclohexyl]-1-[4-methyl-3-[3-methyl-6-(oxan-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-isoindol-1-yl]cyclohexyl]propan-1-ol
PubChem CID123369189
Molecular FormulaC40H65F3N2O2
Molecular Weight662.97 g/mol
Exact Mass662.50
IUPAC Name3-imino-3-[3-(6-methylhept-5-en-3-yl)-5-(trifluoromethyl)cyclohexyl]-1-[4-methyl-3-[3-methyl-6-(oxan-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-isoindol-1-yl]cyclohexyl]propan-1-ol
SMILES[H]/N=C(/CC(O)C1CCC(C)C(C2N=C(C)C3CCC(CC4CCOCC4)CC32)C1)C1CC(C(CC)CC=C(C)C)CC(C(F)(F)F)C1
InChIInChI=1S/C40H65F3N2O2/c1-6-29(10-7-24(2)3)31-19-32(21-33(20-31)40(41,42)43)37(44)23-38(46)30-11-8-25(4)35(22-30)39-36-18-28(9-12-34(36)26(5)45-39)17-27-13-15-47-16-14-27/h7,25,27-36,38-39,44,46H,6,8-23H2,1-5H3/b44-37-
InChIKeyUVWAJSVOXTVLPD-LWIPBWEKSA-N
XLogP10.48
TPSA65.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.97
LogP ≤ 510.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-imino-3-[3-(6-methylhept-5-en-3-yl)-5-(trifluoromethyl)cyclohexyl]-1-[4-methyl-3-[3-methyl-6-(oxan-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-isoindol-1-yl]cyclohexyl]propan-1-ol?
The IUPAC name of 3-imino-3-[3-(6-methylhept-5-en-3-yl)-5-(trifluoromethyl)cyclohexyl]-1-[4-methyl-3-[3-methyl-6-(oxan-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-isoindol-1-yl]cyclohexyl]propan-1-ol (CID 123369189) is 3-imino-3-[3-(6-methylhept-5-en-3-yl)-5-(trifluoromethyl)cyclohexyl]-1-[4-methyl-3-[3-methyl-6-(oxan-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-isoindol-1-yl]cyclohexyl]propan-1-ol.
What is the SMILES notation for 3-imino-3-[3-(6-methylhept-5-en-3-yl)-5-(trifluoromethyl)cyclohexyl]-1-[4-methyl-3-[3-methyl-6-(oxan-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-isoindol-1-yl]cyclohexyl]propan-1-ol?
The canonical SMILES for 3-imino-3-[3-(6-methylhept-5-en-3-yl)-5-(trifluoromethyl)cyclohexyl]-1-[4-methyl-3-[3-methyl-6-(oxan-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-isoindol-1-yl]cyclohexyl]propan-1-ol is [H]/N=C(/CC(O)C1CCC(C)C(C2N=C(C)C3CCC(CC4CCOCC4)CC32)C1)C1CC(C(CC)CC=C(C)C)CC(C(F)(F)F)C1.
What is the InChIKey of 3-imino-3-[3-(6-methylhept-5-en-3-yl)-5-(trifluoromethyl)cyclohexyl]-1-[4-methyl-3-[3-methyl-6-(oxan-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-isoindol-1-yl]cyclohexyl]propan-1-ol?
The InChIKey is UVWAJSVOXTVLPD-LWIPBWEKSA-N. The full InChI is InChI=1S/C40H65F3N2O2/c1-6-29(10-7-24(2)3)31-19-32(21-33(20-31)40(41,42)43)37(44)23-38(46)30-11-8-25(4)35(22-30)39-36-18-28(9-12-34(36)26(5)45-39)17-27-13-15-47-16-14-27/h7,25,27-36,38-39,44,46H,6,8-23H2,1-5H3/b44-37-.
What are the key properties of 3-imino-3-[3-(6-methylhept-5-en-3-yl)-5-(trifluoromethyl)cyclohexyl]-1-[4-methyl-3-[3-methyl-6-(oxan-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-isoindol-1-yl]cyclohexyl]propan-1-ol?
3-imino-3-[3-(6-methylhept-5-en-3-yl)-5-(trifluoromethyl)cyclohexyl]-1-[4-methyl-3-[3-methyl-6-(oxan-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-isoindol-1-yl]cyclohexyl]propan-1-ol has a molecular weight of 662.97 g/mol, XLogP of 10.48, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-3-[3-(6-methylhept-5-en-3-yl)-5-(trifluoromethyl)cyclohexyl]-1-[4-methyl-3-[3-methyl-6-(oxan-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-isoindol-1-yl]cyclohexyl]propan-1-ol is sourced from PubChem (CID 123369189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).