1-[5-[amino-(1,5-dimethyl-2-prop-2-enylcyclohexyl)methyl]-4-methylcyclohex-2-en-1-yl]-2-[4-[2-(4-methylcyclohexylidene)ethyl]-3-(trifluoromethyl)cyclohexyl]ethanol

C37H60F3NO — CID 123405342

IUPAC1-[5-[amino-(1,5-dimethyl-2-prop-2-enylcyclohexyl)methyl]-4-methylcyclohex-2-en-1-yl]-2-[4-[2-(4-methylcyclohexylidene)ethyl]-3-(trifluoromethyl)cyclohexyl]ethanol
SMILESC=CCC1CCC(C)CC1(C)C(N)C1CC(C(O)CC2CCC(CC=C3CCC(C)CC3)C(C(F)(F)F)C2)C=CC1C
InChIInChI=1S/C37H60F3NO/c1-6-7-31-19-10-25(3)23-36(31,5)35(41)32-22-30(16-11-26(32)4)34(42)21-28-15-18-29(33(20-28)37(38,39)40)17-14-27-12-8-24(2)9-13-27/h6,11,14,16,24-26,28-35,42H,1,7-10,12-13,15,17-23,41H2,2-5H3/b27-14-
InChIKeyVDLYRIPLQOJESF-VYYCAZPPSA-N
MW591.89 g/mol
LogP10.03
Rot. Bonds9

About 1-[5-[amino-(1,5-dimethyl-2-prop-2-enylcyclohexyl)methyl]-4-methylcyclohex-2-en-1-yl]-2-[4-[2-(4-methylcyclohexylidene)ethyl]-3-(trifluoromethyl)cyclohexyl]ethanol

1-[5-[amino-(1,5-dimethyl-2-prop-2-enylcyclohexyl)methyl]-4-methylcyclohex-2-en-1-yl]-2-[4-[2-(4-methylcyclohexylidene)ethyl]-3-(trifluoromethyl)cyclohexyl]ethanol (PubChem CID 123405342) has the molecular formula C37H60F3NO and a molecular weight of 591.89 g/mol. Its IUPAC name is 1-[5-[amino-(1,5-dimethyl-2-prop-2-enylcyclohexyl)methyl]-4-methylcyclohex-2-en-1-yl]-2-[4-[2-(4-methylcyclohexylidene)ethyl]-3-(trifluoromethyl)cyclohexyl]ethanol.

Molecular Properties

Compound Name1-[5-[amino-(1,5-dimethyl-2-prop-2-enylcyclohexyl)methyl]-4-methylcyclohex-2-en-1-yl]-2-[4-[2-(4-methylcyclohexylidene)ethyl]-3-(trifluoromethyl)cyclohexyl]ethanol
PubChem CID123405342
Molecular FormulaC37H60F3NO
Molecular Weight591.89 g/mol
Exact Mass591.46
IUPAC Name1-[5-[amino-(1,5-dimethyl-2-prop-2-enylcyclohexyl)methyl]-4-methylcyclohex-2-en-1-yl]-2-[4-[2-(4-methylcyclohexylidene)ethyl]-3-(trifluoromethyl)cyclohexyl]ethanol
SMILESC=CCC1CCC(C)CC1(C)C(N)C1CC(C(O)CC2CCC(CC=C3CCC(C)CC3)C(C(F)(F)F)C2)C=CC1C
InChIInChI=1S/C37H60F3NO/c1-6-7-31-19-10-25(3)23-36(31,5)35(41)32-22-30(16-11-26(32)4)34(42)21-28-15-18-29(33(20-28)37(38,39)40)17-14-27-12-8-24(2)9-13-27/h6,11,14,16,24-26,28-35,42H,1,7-10,12-13,15,17-23,41H2,2-5H3/b27-14-
InChIKeyVDLYRIPLQOJESF-VYYCAZPPSA-N
XLogP10.03
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.89
LogP ≤ 510.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[5-[amino-(1,5-dimethyl-2-prop-2-enylcyclohexyl)methyl]-4-methylcyclohex-2-en-1-yl]-2-[4-[2-(4-methylcyclohexylidene)ethyl]-3-(trifluoromethyl)cyclohexyl]ethanol with MolForge

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Launch Full Analysis

Related Compounds

1-[3-[(4-Cyclohexyl-7-prop-2-enylcyclohepten-1-yl)-(methylamino)methyl]-4-methylcyclohexyl]-2-[4-[(4,4-dimethylcyclohexyl)methyl]-3-(trifluoromethyl)cyclohexyl]ethanol
CID 123684543
1-[5-[(2-Aminocyclohexyl)methyl]-4-methylcyclohexen-1-yl]-4-[4-[(4-ethylcyclohept-3-en-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]but-2-en-1-ol
CID 123710874
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
1-[3-[Amino(cyclohexyl)methyl]-4-methylcyclohexyl]-3-[4-[[5-(dimethylamino)cyclohexen-1-yl]methyl]-3-(trifluoromethyl)cyclohexyl]-3-iminopropan-1-ol
CID 123912489

Frequently Asked Questions

What is the IUPAC name of 1-[5-[amino-(1,5-dimethyl-2-prop-2-enylcyclohexyl)methyl]-4-methylcyclohex-2-en-1-yl]-2-[4-[2-(4-methylcyclohexylidene)ethyl]-3-(trifluoromethyl)cyclohexyl]ethanol?
The IUPAC name of 1-[5-[amino-(1,5-dimethyl-2-prop-2-enylcyclohexyl)methyl]-4-methylcyclohex-2-en-1-yl]-2-[4-[2-(4-methylcyclohexylidene)ethyl]-3-(trifluoromethyl)cyclohexyl]ethanol (CID 123405342) is 1-[5-[amino-(1,5-dimethyl-2-prop-2-enylcyclohexyl)methyl]-4-methylcyclohex-2-en-1-yl]-2-[4-[2-(4-methylcyclohexylidene)ethyl]-3-(trifluoromethyl)cyclohexyl]ethanol.
What is the SMILES notation for 1-[5-[amino-(1,5-dimethyl-2-prop-2-enylcyclohexyl)methyl]-4-methylcyclohex-2-en-1-yl]-2-[4-[2-(4-methylcyclohexylidene)ethyl]-3-(trifluoromethyl)cyclohexyl]ethanol?
The canonical SMILES for 1-[5-[amino-(1,5-dimethyl-2-prop-2-enylcyclohexyl)methyl]-4-methylcyclohex-2-en-1-yl]-2-[4-[2-(4-methylcyclohexylidene)ethyl]-3-(trifluoromethyl)cyclohexyl]ethanol is C=CCC1CCC(C)CC1(C)C(N)C1CC(C(O)CC2CCC(CC=C3CCC(C)CC3)C(C(F)(F)F)C2)C=CC1C.
What is the InChIKey of 1-[5-[amino-(1,5-dimethyl-2-prop-2-enylcyclohexyl)methyl]-4-methylcyclohex-2-en-1-yl]-2-[4-[2-(4-methylcyclohexylidene)ethyl]-3-(trifluoromethyl)cyclohexyl]ethanol?
The InChIKey is VDLYRIPLQOJESF-VYYCAZPPSA-N. The full InChI is InChI=1S/C37H60F3NO/c1-6-7-31-19-10-25(3)23-36(31,5)35(41)32-22-30(16-11-26(32)4)34(42)21-28-15-18-29(33(20-28)37(38,39)40)17-14-27-12-8-24(2)9-13-27/h6,11,14,16,24-26,28-35,42H,1,7-10,12-13,15,17-23,41H2,2-5H3/b27-14-.
What are the key properties of 1-[5-[amino-(1,5-dimethyl-2-prop-2-enylcyclohexyl)methyl]-4-methylcyclohex-2-en-1-yl]-2-[4-[2-(4-methylcyclohexylidene)ethyl]-3-(trifluoromethyl)cyclohexyl]ethanol?
1-[5-[amino-(1,5-dimethyl-2-prop-2-enylcyclohexyl)methyl]-4-methylcyclohex-2-en-1-yl]-2-[4-[2-(4-methylcyclohexylidene)ethyl]-3-(trifluoromethyl)cyclohexyl]ethanol has a molecular weight of 591.89 g/mol, XLogP of 10.03, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[amino-(1,5-dimethyl-2-prop-2-enylcyclohexyl)methyl]-4-methylcyclohex-2-en-1-yl]-2-[4-[2-(4-methylcyclohexylidene)ethyl]-3-(trifluoromethyl)cyclohexyl]ethanol is sourced from PubChem (CID 123405342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).