[3-[6-(6-ethyl-2,3,6,7-tetrahydrooxepin-4-yl)-2-methyl-3-methylidene-2,3a,4,5,6,7,8,8a-octahydro-1H-azulen-1-yl]-4-methylcyclohexyl]-[[4-[2-(4-propylcyclohexyl)ethyl]-3-(trifluoromethyl)cyclohexyl]amino]methanol

C46H76F3NO2 — CID 123642572

IUPAC[3-[6-(6-ethyl-2,3,6,7-tetrahydrooxepin-4-yl)-2-methyl-3-methylidene-2,3a,4,5,6,7,8,8a-octahydro-1H-azulen-1-yl]-4-methylcyclohexyl]-[[4-[2-(4-propylcyclohexyl)ethyl]-3-(trifluoromethyl)cyclohexyl]amino]methanol
SMILESC=C1C(C)C(C2CC(C(O)NC3CCC(CCC4CCC(CCC)CC4)C(C(F)(F)F)C3)CCC2C)C2CCC(C3=CC(CC)COCC3)CCC12
InChIInChI=1S/C46H76F3NO2/c1-6-8-33-10-12-34(13-11-33)14-16-36-17-20-39(27-43(36)46(47,48)49)50-45(51)38-15-9-29(3)42(26-38)44-31(5)30(4)40-21-18-35(19-22-41(40)44)37-23-24-52-28-32(7-2)25-37/h25,29,31-36,38-45,50-51H,4,6-24,26-28H2,1-3,5H3
InChIKeyBIHLXBRQNWLQDB-UHFFFAOYSA-N
MW732.11 g/mol
LogP12.30
Rot. Bonds11

About [3-[6-(6-ethyl-2,3,6,7-tetrahydrooxepin-4-yl)-2-methyl-3-methylidene-2,3a,4,5,6,7,8,8a-octahydro-1H-azulen-1-yl]-4-methylcyclohexyl]-[[4-[2-(4-propylcyclohexyl)ethyl]-3-(trifluoromethyl)cyclohexyl]amino]methanol

[3-[6-(6-ethyl-2,3,6,7-tetrahydrooxepin-4-yl)-2-methyl-3-methylidene-2,3a,4,5,6,7,8,8a-octahydro-1H-azulen-1-yl]-4-methylcyclohexyl]-[[4-[2-(4-propylcyclohexyl)ethyl]-3-(trifluoromethyl)cyclohexyl]amino]methanol (PubChem CID 123642572) has the molecular formula C46H76F3NO2 and a molecular weight of 732.11 g/mol. Its IUPAC name is [3-[6-(6-ethyl-2,3,6,7-tetrahydrooxepin-4-yl)-2-methyl-3-methylidene-2,3a,4,5,6,7,8,8a-octahydro-1H-azulen-1-yl]-4-methylcyclohexyl]-[[4-[2-(4-propylcyclohexyl)ethyl]-3-(trifluoromethyl)cyclohexyl]amino]methanol.

Molecular Properties

Compound Name[3-[6-(6-ethyl-2,3,6,7-tetrahydrooxepin-4-yl)-2-methyl-3-methylidene-2,3a,4,5,6,7,8,8a-octahydro-1H-azulen-1-yl]-4-methylcyclohexyl]-[[4-[2-(4-propylcyclohexyl)ethyl]-3-(trifluoromethyl)cyclohexyl]amino]methanol
PubChem CID123642572
Molecular FormulaC46H76F3NO2
Molecular Weight732.11 g/mol
Exact Mass731.58
IUPAC Name[3-[6-(6-ethyl-2,3,6,7-tetrahydrooxepin-4-yl)-2-methyl-3-methylidene-2,3a,4,5,6,7,8,8a-octahydro-1H-azulen-1-yl]-4-methylcyclohexyl]-[[4-[2-(4-propylcyclohexyl)ethyl]-3-(trifluoromethyl)cyclohexyl]amino]methanol
SMILESC=C1C(C)C(C2CC(C(O)NC3CCC(CCC4CCC(CCC)CC4)C(C(F)(F)F)C3)CCC2C)C2CCC(C3=CC(CC)COCC3)CCC12
InChIInChI=1S/C46H76F3NO2/c1-6-8-33-10-12-34(13-11-33)14-16-36-17-20-39(27-43(36)46(47,48)49)50-45(51)38-15-9-29(3)42(26-38)44-31(5)30(4)40-21-18-35(19-22-41(40)44)37-23-24-52-28-32(7-2)25-37/h25,29,31-36,38-45,50-51H,4,6-24,26-28H2,1-3,5H3
InChIKeyBIHLXBRQNWLQDB-UHFFFAOYSA-N
XLogP12.30
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.11
LogP ≤ 512.30
H-Bond Donors ≤ 52
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-[6-(6-ethyl-2,3,6,7-tetrahydrooxepin-4-yl)-2-methyl-3-methylidene-2,3a,4,5,6,7,8,8a-octahydro-1H-azulen-1-yl]-4-methylcyclohexyl]-[[4-[2-(4-propylcyclohexyl)ethyl]-3-(trifluoromethyl)cyclohexyl]amino]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[6-(6-ethyl-2,3,6,7-tetrahydrooxepin-4-yl)-2-methyl-3-methylidene-2,3a,4,5,6,7,8,8a-octahydro-1H-azulen-1-yl]-4-methylcyclohexyl]-[[4-[2-(4-propylcyclohexyl)ethyl]-3-(trifluoromethyl)cyclohexyl]amino]methanol?
The IUPAC name of [3-[6-(6-ethyl-2,3,6,7-tetrahydrooxepin-4-yl)-2-methyl-3-methylidene-2,3a,4,5,6,7,8,8a-octahydro-1H-azulen-1-yl]-4-methylcyclohexyl]-[[4-[2-(4-propylcyclohexyl)ethyl]-3-(trifluoromethyl)cyclohexyl]amino]methanol (CID 123642572) is [3-[6-(6-ethyl-2,3,6,7-tetrahydrooxepin-4-yl)-2-methyl-3-methylidene-2,3a,4,5,6,7,8,8a-octahydro-1H-azulen-1-yl]-4-methylcyclohexyl]-[[4-[2-(4-propylcyclohexyl)ethyl]-3-(trifluoromethyl)cyclohexyl]amino]methanol.
What is the SMILES notation for [3-[6-(6-ethyl-2,3,6,7-tetrahydrooxepin-4-yl)-2-methyl-3-methylidene-2,3a,4,5,6,7,8,8a-octahydro-1H-azulen-1-yl]-4-methylcyclohexyl]-[[4-[2-(4-propylcyclohexyl)ethyl]-3-(trifluoromethyl)cyclohexyl]amino]methanol?
The canonical SMILES for [3-[6-(6-ethyl-2,3,6,7-tetrahydrooxepin-4-yl)-2-methyl-3-methylidene-2,3a,4,5,6,7,8,8a-octahydro-1H-azulen-1-yl]-4-methylcyclohexyl]-[[4-[2-(4-propylcyclohexyl)ethyl]-3-(trifluoromethyl)cyclohexyl]amino]methanol is C=C1C(C)C(C2CC(C(O)NC3CCC(CCC4CCC(CCC)CC4)C(C(F)(F)F)C3)CCC2C)C2CCC(C3=CC(CC)COCC3)CCC12.
What is the InChIKey of [3-[6-(6-ethyl-2,3,6,7-tetrahydrooxepin-4-yl)-2-methyl-3-methylidene-2,3a,4,5,6,7,8,8a-octahydro-1H-azulen-1-yl]-4-methylcyclohexyl]-[[4-[2-(4-propylcyclohexyl)ethyl]-3-(trifluoromethyl)cyclohexyl]amino]methanol?
The InChIKey is BIHLXBRQNWLQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H76F3NO2/c1-6-8-33-10-12-34(13-11-33)14-16-36-17-20-39(27-43(36)46(47,48)49)50-45(51)38-15-9-29(3)42(26-38)44-31(5)30(4)40-21-18-35(19-22-41(40)44)37-23-24-52-28-32(7-2)25-37/h25,29,31-36,38-45,50-51H,4,6-24,26-28H2,1-3,5H3.
What are the key properties of [3-[6-(6-ethyl-2,3,6,7-tetrahydrooxepin-4-yl)-2-methyl-3-methylidene-2,3a,4,5,6,7,8,8a-octahydro-1H-azulen-1-yl]-4-methylcyclohexyl]-[[4-[2-(4-propylcyclohexyl)ethyl]-3-(trifluoromethyl)cyclohexyl]amino]methanol?
[3-[6-(6-ethyl-2,3,6,7-tetrahydrooxepin-4-yl)-2-methyl-3-methylidene-2,3a,4,5,6,7,8,8a-octahydro-1H-azulen-1-yl]-4-methylcyclohexyl]-[[4-[2-(4-propylcyclohexyl)ethyl]-3-(trifluoromethyl)cyclohexyl]amino]methanol has a molecular weight of 732.11 g/mol, XLogP of 12.30, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-(6-ethyl-2,3,6,7-tetrahydrooxepin-4-yl)-2-methyl-3-methylidene-2,3a,4,5,6,7,8,8a-octahydro-1H-azulen-1-yl]-4-methylcyclohexyl]-[[4-[2-(4-propylcyclohexyl)ethyl]-3-(trifluoromethyl)cyclohexyl]amino]methanol is sourced from PubChem (CID 123642572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).