[3-(4,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-4,5-dimethylcyclohexyl]-[[4-[2-(4-ethylcyclohexyl)ethyl]-3-(trifluoromethyl)cyclohexyl]amino]methanol

C38H64F3NO — CID 123487968

IUPAC[3-(4,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-4,5-dimethylcyclohexyl]-[[4-[2-(4-ethylcyclohexyl)ethyl]-3-(trifluoromethyl)cyclohexyl]amino]methanol
SMILESCCC1CCC(CCC2CCC(NC(O)C3CC(C)C(C)C(C4=CCC(C)C5CCC(C)CC45)C3)CC2C(F)(F)F)CC1
InChIInChI=1S/C38H64F3NO/c1-6-27-9-11-28(12-10-27)13-14-29-15-16-31(22-36(29)38(39,40)41)42-37(43)30-20-25(4)26(5)34(21-30)33-18-8-24(3)32-17-7-23(2)19-35(32)33/h18,23-32,34-37,42-43H,6-17,19-22H2,1-5H3
InChIKeyIOEDJKJQYBPWOJ-UHFFFAOYSA-N
MW607.93 g/mol
LogP10.56
Rot. Bonds8

About [3-(4,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-4,5-dimethylcyclohexyl]-[[4-[2-(4-ethylcyclohexyl)ethyl]-3-(trifluoromethyl)cyclohexyl]amino]methanol

[3-(4,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-4,5-dimethylcyclohexyl]-[[4-[2-(4-ethylcyclohexyl)ethyl]-3-(trifluoromethyl)cyclohexyl]amino]methanol (PubChem CID 123487968) has the molecular formula C38H64F3NO and a molecular weight of 607.93 g/mol. Its IUPAC name is [3-(4,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-4,5-dimethylcyclohexyl]-[[4-[2-(4-ethylcyclohexyl)ethyl]-3-(trifluoromethyl)cyclohexyl]amino]methanol.

Molecular Properties

Compound Name[3-(4,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-4,5-dimethylcyclohexyl]-[[4-[2-(4-ethylcyclohexyl)ethyl]-3-(trifluoromethyl)cyclohexyl]amino]methanol
PubChem CID123487968
Molecular FormulaC38H64F3NO
Molecular Weight607.93 g/mol
Exact Mass607.49
IUPAC Name[3-(4,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-4,5-dimethylcyclohexyl]-[[4-[2-(4-ethylcyclohexyl)ethyl]-3-(trifluoromethyl)cyclohexyl]amino]methanol
SMILESCCC1CCC(CCC2CCC(NC(O)C3CC(C)C(C)C(C4=CCC(C)C5CCC(C)CC45)C3)CC2C(F)(F)F)CC1
InChIInChI=1S/C38H64F3NO/c1-6-27-9-11-28(12-10-27)13-14-29-15-16-31(22-36(29)38(39,40)41)42-37(43)30-20-25(4)26(5)34(21-30)33-18-8-24(3)32-17-7-23(2)19-35(32)33/h18,23-32,34-37,42-43H,6-17,19-22H2,1-5H3
InChIKeyIOEDJKJQYBPWOJ-UHFFFAOYSA-N
XLogP10.56
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.93
LogP ≤ 510.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(4,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-4,5-dimethylcyclohexyl]-[[4-[2-(4-ethylcyclohexyl)ethyl]-3-(trifluoromethyl)cyclohexyl]amino]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(4,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-4,5-dimethylcyclohexyl]-[[4-[2-(4-ethylcyclohexyl)ethyl]-3-(trifluoromethyl)cyclohexyl]amino]methanol?
The IUPAC name of [3-(4,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-4,5-dimethylcyclohexyl]-[[4-[2-(4-ethylcyclohexyl)ethyl]-3-(trifluoromethyl)cyclohexyl]amino]methanol (CID 123487968) is [3-(4,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-4,5-dimethylcyclohexyl]-[[4-[2-(4-ethylcyclohexyl)ethyl]-3-(trifluoromethyl)cyclohexyl]amino]methanol.
What is the SMILES notation for [3-(4,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-4,5-dimethylcyclohexyl]-[[4-[2-(4-ethylcyclohexyl)ethyl]-3-(trifluoromethyl)cyclohexyl]amino]methanol?
The canonical SMILES for [3-(4,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-4,5-dimethylcyclohexyl]-[[4-[2-(4-ethylcyclohexyl)ethyl]-3-(trifluoromethyl)cyclohexyl]amino]methanol is CCC1CCC(CCC2CCC(NC(O)C3CC(C)C(C)C(C4=CCC(C)C5CCC(C)CC45)C3)CC2C(F)(F)F)CC1.
What is the InChIKey of [3-(4,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-4,5-dimethylcyclohexyl]-[[4-[2-(4-ethylcyclohexyl)ethyl]-3-(trifluoromethyl)cyclohexyl]amino]methanol?
The InChIKey is IOEDJKJQYBPWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H64F3NO/c1-6-27-9-11-28(12-10-27)13-14-29-15-16-31(22-36(29)38(39,40)41)42-37(43)30-20-25(4)26(5)34(21-30)33-18-8-24(3)32-17-7-23(2)19-35(32)33/h18,23-32,34-37,42-43H,6-17,19-22H2,1-5H3.
What are the key properties of [3-(4,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-4,5-dimethylcyclohexyl]-[[4-[2-(4-ethylcyclohexyl)ethyl]-3-(trifluoromethyl)cyclohexyl]amino]methanol?
[3-(4,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-4,5-dimethylcyclohexyl]-[[4-[2-(4-ethylcyclohexyl)ethyl]-3-(trifluoromethyl)cyclohexyl]amino]methanol has a molecular weight of 607.93 g/mol, XLogP of 10.56, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-4,5-dimethylcyclohexyl]-[[4-[2-(4-ethylcyclohexyl)ethyl]-3-(trifluoromethyl)cyclohexyl]amino]methanol is sourced from PubChem (CID 123487968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).