2-[3-[3-amino-3-(6-ethyl-3-methylcyclohexen-1-yl)propyl]-4-(hydroxymethyl)cyclohexyl]-1-[4-[2-(4-methylcycloheptyl)ethyl]-3-(trifluoromethyl)cyclohexyl]ethanol

C38H66F3NO2 — CID 123744796

IUPAC2-[3-[3-amino-3-(6-ethyl-3-methylcyclohexen-1-yl)propyl]-4-(hydroxymethyl)cyclohexyl]-1-[4-[2-(4-methylcycloheptyl)ethyl]-3-(trifluoromethyl)cyclohexyl]ethanol
SMILESCCC1CCC(C)C=C1C(N)CCC1CC(CC(O)C2CCC(CCC3CCCC(C)CC3)C(C(F)(F)F)C2)CCC1CO
InChIInChI=1S/C38H66F3NO2/c1-4-29-13-9-26(3)20-34(29)36(42)19-18-31-21-28(12-15-33(31)24-43)22-37(44)32-17-16-30(35(23-32)38(39,40)41)14-11-27-7-5-6-25(2)8-10-27/h20,25-33,35-37,43-44H,4-19,21-24,42H2,1-3H3
InChIKeyADRIEXSNKASZKC-UHFFFAOYSA-N
MW625.95 g/mol
LogP9.84
Rot. Bonds12

About 2-[3-[3-amino-3-(6-ethyl-3-methylcyclohexen-1-yl)propyl]-4-(hydroxymethyl)cyclohexyl]-1-[4-[2-(4-methylcycloheptyl)ethyl]-3-(trifluoromethyl)cyclohexyl]ethanol

2-[3-[3-amino-3-(6-ethyl-3-methylcyclohexen-1-yl)propyl]-4-(hydroxymethyl)cyclohexyl]-1-[4-[2-(4-methylcycloheptyl)ethyl]-3-(trifluoromethyl)cyclohexyl]ethanol (PubChem CID 123744796) has the molecular formula C38H66F3NO2 and a molecular weight of 625.95 g/mol. Its IUPAC name is 2-[3-[3-amino-3-(6-ethyl-3-methylcyclohexen-1-yl)propyl]-4-(hydroxymethyl)cyclohexyl]-1-[4-[2-(4-methylcycloheptyl)ethyl]-3-(trifluoromethyl)cyclohexyl]ethanol.

Molecular Properties

Compound Name2-[3-[3-amino-3-(6-ethyl-3-methylcyclohexen-1-yl)propyl]-4-(hydroxymethyl)cyclohexyl]-1-[4-[2-(4-methylcycloheptyl)ethyl]-3-(trifluoromethyl)cyclohexyl]ethanol
PubChem CID123744796
Molecular FormulaC38H66F3NO2
Molecular Weight625.95 g/mol
Exact Mass625.50
IUPAC Name2-[3-[3-amino-3-(6-ethyl-3-methylcyclohexen-1-yl)propyl]-4-(hydroxymethyl)cyclohexyl]-1-[4-[2-(4-methylcycloheptyl)ethyl]-3-(trifluoromethyl)cyclohexyl]ethanol
SMILESCCC1CCC(C)C=C1C(N)CCC1CC(CC(O)C2CCC(CCC3CCCC(C)CC3)C(C(F)(F)F)C2)CCC1CO
InChIInChI=1S/C38H66F3NO2/c1-4-29-13-9-26(3)20-34(29)36(42)19-18-31-21-28(12-15-33(31)24-43)22-37(44)32-17-16-30(35(23-32)38(39,40)41)14-11-27-7-5-6-25(2)8-10-27/h20,25-33,35-37,43-44H,4-19,21-24,42H2,1-3H3
InChIKeyADRIEXSNKASZKC-UHFFFAOYSA-N
XLogP9.84
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.95
LogP ≤ 59.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[3-[3-amino-3-(6-ethyl-3-methylcyclohexen-1-yl)propyl]-4-(hydroxymethyl)cyclohexyl]-1-[4-[2-(4-methylcycloheptyl)ethyl]-3-(trifluoromethyl)cyclohexyl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-amino-3-(6-ethyl-3-methylcyclohexen-1-yl)propyl]-4-(hydroxymethyl)cyclohexyl]-1-[4-[2-(4-methylcycloheptyl)ethyl]-3-(trifluoromethyl)cyclohexyl]ethanol?
The IUPAC name of 2-[3-[3-amino-3-(6-ethyl-3-methylcyclohexen-1-yl)propyl]-4-(hydroxymethyl)cyclohexyl]-1-[4-[2-(4-methylcycloheptyl)ethyl]-3-(trifluoromethyl)cyclohexyl]ethanol (CID 123744796) is 2-[3-[3-amino-3-(6-ethyl-3-methylcyclohexen-1-yl)propyl]-4-(hydroxymethyl)cyclohexyl]-1-[4-[2-(4-methylcycloheptyl)ethyl]-3-(trifluoromethyl)cyclohexyl]ethanol.
What is the SMILES notation for 2-[3-[3-amino-3-(6-ethyl-3-methylcyclohexen-1-yl)propyl]-4-(hydroxymethyl)cyclohexyl]-1-[4-[2-(4-methylcycloheptyl)ethyl]-3-(trifluoromethyl)cyclohexyl]ethanol?
The canonical SMILES for 2-[3-[3-amino-3-(6-ethyl-3-methylcyclohexen-1-yl)propyl]-4-(hydroxymethyl)cyclohexyl]-1-[4-[2-(4-methylcycloheptyl)ethyl]-3-(trifluoromethyl)cyclohexyl]ethanol is CCC1CCC(C)C=C1C(N)CCC1CC(CC(O)C2CCC(CCC3CCCC(C)CC3)C(C(F)(F)F)C2)CCC1CO.
What is the InChIKey of 2-[3-[3-amino-3-(6-ethyl-3-methylcyclohexen-1-yl)propyl]-4-(hydroxymethyl)cyclohexyl]-1-[4-[2-(4-methylcycloheptyl)ethyl]-3-(trifluoromethyl)cyclohexyl]ethanol?
The InChIKey is ADRIEXSNKASZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H66F3NO2/c1-4-29-13-9-26(3)20-34(29)36(42)19-18-31-21-28(12-15-33(31)24-43)22-37(44)32-17-16-30(35(23-32)38(39,40)41)14-11-27-7-5-6-25(2)8-10-27/h20,25-33,35-37,43-44H,4-19,21-24,42H2,1-3H3.
What are the key properties of 2-[3-[3-amino-3-(6-ethyl-3-methylcyclohexen-1-yl)propyl]-4-(hydroxymethyl)cyclohexyl]-1-[4-[2-(4-methylcycloheptyl)ethyl]-3-(trifluoromethyl)cyclohexyl]ethanol?
2-[3-[3-amino-3-(6-ethyl-3-methylcyclohexen-1-yl)propyl]-4-(hydroxymethyl)cyclohexyl]-1-[4-[2-(4-methylcycloheptyl)ethyl]-3-(trifluoromethyl)cyclohexyl]ethanol has a molecular weight of 625.95 g/mol, XLogP of 9.84, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-amino-3-(6-ethyl-3-methylcyclohexen-1-yl)propyl]-4-(hydroxymethyl)cyclohexyl]-1-[4-[2-(4-methylcycloheptyl)ethyl]-3-(trifluoromethyl)cyclohexyl]ethanol is sourced from PubChem (CID 123744796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).