[[4-[2-(4-ethylcyclohexyl)ethyl]-3-(trifluoromethyl)cyclohexyl]amino]-[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]methanol

C45H74F3NO2 — CID 123289123

IUPAC[[4-[2-(4-ethylcyclohexyl)ethyl]-3-(trifluoromethyl)cyclohexyl]amino]-[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]methanol
SMILESC=C1C(C)C(C2CC(C(O)NC3CCC(CCC4CCC(CC)CC4)C(C(F)(F)F)C3)CCC2C)C2CCC(C3=CC(CC)COCC3)CCC12
InChIInChI=1S/C45H74F3NO2/c1-6-31-9-11-33(12-10-31)13-15-35-16-19-38(26-42(35)45(46,47)48)49-44(50)37-14-8-28(3)41(25-37)43-30(5)29(4)39-20-17-34(18-21-40(39)43)36-22-23-51-27-32(7-2)24-36/h24,28,30-35,37-44,49-50H,4,6-23,25-27H2,1-3,5H3
InChIKeyKEOVBLAABIADQZ-UHFFFAOYSA-N
MW718.09 g/mol
LogP11.91
Rot. Bonds10

About [[4-[2-(4-ethylcyclohexyl)ethyl]-3-(trifluoromethyl)cyclohexyl]amino]-[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]methanol

[[4-[2-(4-ethylcyclohexyl)ethyl]-3-(trifluoromethyl)cyclohexyl]amino]-[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]methanol (PubChem CID 123289123) has the molecular formula C45H74F3NO2 and a molecular weight of 718.09 g/mol. Its IUPAC name is [[4-[2-(4-ethylcyclohexyl)ethyl]-3-(trifluoromethyl)cyclohexyl]amino]-[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]methanol.

Molecular Properties

Compound Name[[4-[2-(4-ethylcyclohexyl)ethyl]-3-(trifluoromethyl)cyclohexyl]amino]-[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]methanol
PubChem CID123289123
Molecular FormulaC45H74F3NO2
Molecular Weight718.09 g/mol
Exact Mass717.57
IUPAC Name[[4-[2-(4-ethylcyclohexyl)ethyl]-3-(trifluoromethyl)cyclohexyl]amino]-[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]methanol
SMILESC=C1C(C)C(C2CC(C(O)NC3CCC(CCC4CCC(CC)CC4)C(C(F)(F)F)C3)CCC2C)C2CCC(C3=CC(CC)COCC3)CCC12
InChIInChI=1S/C45H74F3NO2/c1-6-31-9-11-33(12-10-31)13-15-35-16-19-38(26-42(35)45(46,47)48)49-44(50)37-14-8-28(3)41(25-37)43-30(5)29(4)39-20-17-34(18-21-40(39)43)36-22-23-51-27-32(7-2)24-36/h24,28,30-35,37-44,49-50H,4,6-23,25-27H2,1-3,5H3
InChIKeyKEOVBLAABIADQZ-UHFFFAOYSA-N
XLogP11.91
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.09
LogP ≤ 511.91
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 [[4-[2-(4-ethylcyclohexyl)ethyl]-3-(trifluoromethyl)cyclohexyl]amino]-[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]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[4-[2-(4-ethylcyclohexyl)ethyl]-3-(trifluoromethyl)cyclohexyl]amino]-[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]methanol?
The IUPAC name of [[4-[2-(4-ethylcyclohexyl)ethyl]-3-(trifluoromethyl)cyclohexyl]amino]-[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]methanol (CID 123289123) is [[4-[2-(4-ethylcyclohexyl)ethyl]-3-(trifluoromethyl)cyclohexyl]amino]-[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]methanol.
What is the SMILES notation for [[4-[2-(4-ethylcyclohexyl)ethyl]-3-(trifluoromethyl)cyclohexyl]amino]-[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]methanol?
The canonical SMILES for [[4-[2-(4-ethylcyclohexyl)ethyl]-3-(trifluoromethyl)cyclohexyl]amino]-[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]methanol is C=C1C(C)C(C2CC(C(O)NC3CCC(CCC4CCC(CC)CC4)C(C(F)(F)F)C3)CCC2C)C2CCC(C3=CC(CC)COCC3)CCC12.
What is the InChIKey of [[4-[2-(4-ethylcyclohexyl)ethyl]-3-(trifluoromethyl)cyclohexyl]amino]-[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]methanol?
The InChIKey is KEOVBLAABIADQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H74F3NO2/c1-6-31-9-11-33(12-10-31)13-15-35-16-19-38(26-42(35)45(46,47)48)49-44(50)37-14-8-28(3)41(25-37)43-30(5)29(4)39-20-17-34(18-21-40(39)43)36-22-23-51-27-32(7-2)24-36/h24,28,30-35,37-44,49-50H,4,6-23,25-27H2,1-3,5H3.
What are the key properties of [[4-[2-(4-ethylcyclohexyl)ethyl]-3-(trifluoromethyl)cyclohexyl]amino]-[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]methanol?
[[4-[2-(4-ethylcyclohexyl)ethyl]-3-(trifluoromethyl)cyclohexyl]amino]-[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]methanol has a molecular weight of 718.09 g/mol, XLogP of 11.91, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[2-(4-ethylcyclohexyl)ethyl]-3-(trifluoromethyl)cyclohexyl]amino]-[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]methanol is sourced from PubChem (CID 123289123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).