[3-[2-(1-fluoroethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-4-methylcyclohexyl]-[[4-[[3-(4-methoxybutylidene)cyclopentyl]methyl]-3-(trifluoromethyl)cyclohexyl]amino]methanol

C37H61F4NO2 — CID 123321791

IUPAC[3-[2-(1-fluoroethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-4-methylcyclohexyl]-[[4-[[3-(4-methoxybutylidene)cyclopentyl]methyl]-3-(trifluoromethyl)cyclohexyl]amino]methanol
SMILESCOCCCC=C1CCC(CC2CCC(NC(O)C3CCC(C)C(C4C(C(C)F)CC5CCCCC54)C3)CC2C(F)(F)F)C1
InChIInChI=1S/C37H61F4NO2/c1-23-11-14-29(21-32(23)35-31-10-5-4-9-27(31)20-33(35)24(2)38)36(43)42-30-16-15-28(34(22-30)37(39,40)41)19-26-13-12-25(18-26)8-6-7-17-44-3/h8,23-24,26-36,42-43H,4-7,9-22H2,1-3H3
InChIKeyWDCXOBJUKJGHSF-UHFFFAOYSA-N
MW627.89 g/mol
LogP9.64
Rot. Bonds11

About [3-[2-(1-fluoroethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-4-methylcyclohexyl]-[[4-[[3-(4-methoxybutylidene)cyclopentyl]methyl]-3-(trifluoromethyl)cyclohexyl]amino]methanol

[3-[2-(1-fluoroethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-4-methylcyclohexyl]-[[4-[[3-(4-methoxybutylidene)cyclopentyl]methyl]-3-(trifluoromethyl)cyclohexyl]amino]methanol (PubChem CID 123321791) has the molecular formula C37H61F4NO2 and a molecular weight of 627.89 g/mol. Its IUPAC name is [3-[2-(1-fluoroethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-4-methylcyclohexyl]-[[4-[[3-(4-methoxybutylidene)cyclopentyl]methyl]-3-(trifluoromethyl)cyclohexyl]amino]methanol.

Molecular Properties

Compound Name[3-[2-(1-fluoroethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-4-methylcyclohexyl]-[[4-[[3-(4-methoxybutylidene)cyclopentyl]methyl]-3-(trifluoromethyl)cyclohexyl]amino]methanol
PubChem CID123321791
Molecular FormulaC37H61F4NO2
Molecular Weight627.89 g/mol
Exact Mass627.46
IUPAC Name[3-[2-(1-fluoroethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-4-methylcyclohexyl]-[[4-[[3-(4-methoxybutylidene)cyclopentyl]methyl]-3-(trifluoromethyl)cyclohexyl]amino]methanol
SMILESCOCCCC=C1CCC(CC2CCC(NC(O)C3CCC(C)C(C4C(C(C)F)CC5CCCCC54)C3)CC2C(F)(F)F)C1
InChIInChI=1S/C37H61F4NO2/c1-23-11-14-29(21-32(23)35-31-10-5-4-9-27(31)20-33(35)24(2)38)36(43)42-30-16-15-28(34(22-30)37(39,40)41)19-26-13-12-25(18-26)8-6-7-17-44-3/h8,23-24,26-36,42-43H,4-7,9-22H2,1-3H3
InChIKeyWDCXOBJUKJGHSF-UHFFFAOYSA-N
XLogP9.64
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.89
LogP ≤ 59.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [3-[2-(1-fluoroethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-4-methylcyclohexyl]-[[4-[[3-(4-methoxybutylidene)cyclopentyl]methyl]-3-(trifluoromethyl)cyclohexyl]amino]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(1-fluoroethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-4-methylcyclohexyl]-[[4-[[3-(4-methoxybutylidene)cyclopentyl]methyl]-3-(trifluoromethyl)cyclohexyl]amino]methanol?
The IUPAC name of [3-[2-(1-fluoroethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-4-methylcyclohexyl]-[[4-[[3-(4-methoxybutylidene)cyclopentyl]methyl]-3-(trifluoromethyl)cyclohexyl]amino]methanol (CID 123321791) is [3-[2-(1-fluoroethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-4-methylcyclohexyl]-[[4-[[3-(4-methoxybutylidene)cyclopentyl]methyl]-3-(trifluoromethyl)cyclohexyl]amino]methanol.
What is the SMILES notation for [3-[2-(1-fluoroethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-4-methylcyclohexyl]-[[4-[[3-(4-methoxybutylidene)cyclopentyl]methyl]-3-(trifluoromethyl)cyclohexyl]amino]methanol?
The canonical SMILES for [3-[2-(1-fluoroethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-4-methylcyclohexyl]-[[4-[[3-(4-methoxybutylidene)cyclopentyl]methyl]-3-(trifluoromethyl)cyclohexyl]amino]methanol is COCCCC=C1CCC(CC2CCC(NC(O)C3CCC(C)C(C4C(C(C)F)CC5CCCCC54)C3)CC2C(F)(F)F)C1.
What is the InChIKey of [3-[2-(1-fluoroethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-4-methylcyclohexyl]-[[4-[[3-(4-methoxybutylidene)cyclopentyl]methyl]-3-(trifluoromethyl)cyclohexyl]amino]methanol?
The InChIKey is WDCXOBJUKJGHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H61F4NO2/c1-23-11-14-29(21-32(23)35-31-10-5-4-9-27(31)20-33(35)24(2)38)36(43)42-30-16-15-28(34(22-30)37(39,40)41)19-26-13-12-25(18-26)8-6-7-17-44-3/h8,23-24,26-36,42-43H,4-7,9-22H2,1-3H3.
What are the key properties of [3-[2-(1-fluoroethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-4-methylcyclohexyl]-[[4-[[3-(4-methoxybutylidene)cyclopentyl]methyl]-3-(trifluoromethyl)cyclohexyl]amino]methanol?
[3-[2-(1-fluoroethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-4-methylcyclohexyl]-[[4-[[3-(4-methoxybutylidene)cyclopentyl]methyl]-3-(trifluoromethyl)cyclohexyl]amino]methanol has a molecular weight of 627.89 g/mol, XLogP of 9.64, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(1-fluoroethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-4-methylcyclohexyl]-[[4-[[3-(4-methoxybutylidene)cyclopentyl]methyl]-3-(trifluoromethyl)cyclohexyl]amino]methanol is sourced from PubChem (CID 123321791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).