[3-(1,2,3,4,5,5a,6,7,8,9-decahydroheptalen-1-yl)-4-methylcyclohexyl]-[[4-[2-[4-(methylamino)cyclohexyl]ethyl]-3-(trifluoromethyl)cyclohexyl]amino]methanol

C36H61F3N2O — CID 123241389

IUPAC[3-(1,2,3,4,5,5a,6,7,8,9-decahydroheptalen-1-yl)-4-methylcyclohexyl]-[[4-[2-[4-(methylamino)cyclohexyl]ethyl]-3-(trifluoromethyl)cyclohexyl]amino]methanol
SMILESCNC1CCC(CCC2CCC(NC(O)C3CCC(C)C(C4CCCCC5CCCCC=C54)C3)CC2C(F)(F)F)CC1
InChIInChI=1S/C36H61F3N2O/c1-24-12-16-28(22-33(24)32-11-7-6-9-26-8-4-3-5-10-31(26)32)35(42)41-30-21-18-27(34(23-30)36(37,38)39)17-13-25-14-19-29(40-2)20-15-25/h10,24-30,32-35,40-42H,3-9,11-23H2,1-2H3
InChIKeyVFIUNSMVZFLGGY-UHFFFAOYSA-N
MW594.89 g/mol
LogP9.16
Rot. Bonds8

About [3-(1,2,3,4,5,5a,6,7,8,9-decahydroheptalen-1-yl)-4-methylcyclohexyl]-[[4-[2-[4-(methylamino)cyclohexyl]ethyl]-3-(trifluoromethyl)cyclohexyl]amino]methanol

[3-(1,2,3,4,5,5a,6,7,8,9-decahydroheptalen-1-yl)-4-methylcyclohexyl]-[[4-[2-[4-(methylamino)cyclohexyl]ethyl]-3-(trifluoromethyl)cyclohexyl]amino]methanol (PubChem CID 123241389) has the molecular formula C36H61F3N2O and a molecular weight of 594.89 g/mol. Its IUPAC name is [3-(1,2,3,4,5,5a,6,7,8,9-decahydroheptalen-1-yl)-4-methylcyclohexyl]-[[4-[2-[4-(methylamino)cyclohexyl]ethyl]-3-(trifluoromethyl)cyclohexyl]amino]methanol.

Molecular Properties

Compound Name[3-(1,2,3,4,5,5a,6,7,8,9-decahydroheptalen-1-yl)-4-methylcyclohexyl]-[[4-[2-[4-(methylamino)cyclohexyl]ethyl]-3-(trifluoromethyl)cyclohexyl]amino]methanol
PubChem CID123241389
Molecular FormulaC36H61F3N2O
Molecular Weight594.89 g/mol
Exact Mass594.47
IUPAC Name[3-(1,2,3,4,5,5a,6,7,8,9-decahydroheptalen-1-yl)-4-methylcyclohexyl]-[[4-[2-[4-(methylamino)cyclohexyl]ethyl]-3-(trifluoromethyl)cyclohexyl]amino]methanol
SMILESCNC1CCC(CCC2CCC(NC(O)C3CCC(C)C(C4CCCCC5CCCCC=C54)C3)CC2C(F)(F)F)CC1
InChIInChI=1S/C36H61F3N2O/c1-24-12-16-28(22-33(24)32-11-7-6-9-26-8-4-3-5-10-31(26)32)35(42)41-30-21-18-27(34(23-30)36(37,38)39)17-13-25-14-19-29(40-2)20-15-25/h10,24-30,32-35,40-42H,3-9,11-23H2,1-2H3
InChIKeyVFIUNSMVZFLGGY-UHFFFAOYSA-N
XLogP9.16
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.89
LogP ≤ 59.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [3-(1,2,3,4,5,5a,6,7,8,9-decahydroheptalen-1-yl)-4-methylcyclohexyl]-[[4-[2-[4-(methylamino)cyclohexyl]ethyl]-3-(trifluoromethyl)cyclohexyl]amino]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(1,2,3,4,5,5a,6,7,8,9-decahydroheptalen-1-yl)-4-methylcyclohexyl]-[[4-[2-[4-(methylamino)cyclohexyl]ethyl]-3-(trifluoromethyl)cyclohexyl]amino]methanol?
The IUPAC name of [3-(1,2,3,4,5,5a,6,7,8,9-decahydroheptalen-1-yl)-4-methylcyclohexyl]-[[4-[2-[4-(methylamino)cyclohexyl]ethyl]-3-(trifluoromethyl)cyclohexyl]amino]methanol (CID 123241389) is [3-(1,2,3,4,5,5a,6,7,8,9-decahydroheptalen-1-yl)-4-methylcyclohexyl]-[[4-[2-[4-(methylamino)cyclohexyl]ethyl]-3-(trifluoromethyl)cyclohexyl]amino]methanol.
What is the SMILES notation for [3-(1,2,3,4,5,5a,6,7,8,9-decahydroheptalen-1-yl)-4-methylcyclohexyl]-[[4-[2-[4-(methylamino)cyclohexyl]ethyl]-3-(trifluoromethyl)cyclohexyl]amino]methanol?
The canonical SMILES for [3-(1,2,3,4,5,5a,6,7,8,9-decahydroheptalen-1-yl)-4-methylcyclohexyl]-[[4-[2-[4-(methylamino)cyclohexyl]ethyl]-3-(trifluoromethyl)cyclohexyl]amino]methanol is CNC1CCC(CCC2CCC(NC(O)C3CCC(C)C(C4CCCCC5CCCCC=C54)C3)CC2C(F)(F)F)CC1.
What is the InChIKey of [3-(1,2,3,4,5,5a,6,7,8,9-decahydroheptalen-1-yl)-4-methylcyclohexyl]-[[4-[2-[4-(methylamino)cyclohexyl]ethyl]-3-(trifluoromethyl)cyclohexyl]amino]methanol?
The InChIKey is VFIUNSMVZFLGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H61F3N2O/c1-24-12-16-28(22-33(24)32-11-7-6-9-26-8-4-3-5-10-31(26)32)35(42)41-30-21-18-27(34(23-30)36(37,38)39)17-13-25-14-19-29(40-2)20-15-25/h10,24-30,32-35,40-42H,3-9,11-23H2,1-2H3.
What are the key properties of [3-(1,2,3,4,5,5a,6,7,8,9-decahydroheptalen-1-yl)-4-methylcyclohexyl]-[[4-[2-[4-(methylamino)cyclohexyl]ethyl]-3-(trifluoromethyl)cyclohexyl]amino]methanol?
[3-(1,2,3,4,5,5a,6,7,8,9-decahydroheptalen-1-yl)-4-methylcyclohexyl]-[[4-[2-[4-(methylamino)cyclohexyl]ethyl]-3-(trifluoromethyl)cyclohexyl]amino]methanol has a molecular weight of 594.89 g/mol, XLogP of 9.16, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,2,3,4,5,5a,6,7,8,9-decahydroheptalen-1-yl)-4-methylcyclohexyl]-[[4-[2-[4-(methylamino)cyclohexyl]ethyl]-3-(trifluoromethyl)cyclohexyl]amino]methanol is sourced from PubChem (CID 123241389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).