1-[3-[amino(cyclohexyl)methyl]-4-methylcyclohexyl]-3-[4-[[5-(dimethylamino)cyclohexen-1-yl]methyl]-3-(trifluoromethyl)cyclohexyl]-3-iminopropan-1-ol

C33H56F3N3O — CID 123912489

IUPAC1-[3-[amino(cyclohexyl)methyl]-4-methylcyclohexyl]-3-[4-[[5-(dimethylamino)cyclohexen-1-yl]methyl]-3-(trifluoromethyl)cyclohexyl]-3-iminopropan-1-ol
SMILES[H]/N=C(\CC(O)C1CCC(C)C(C(N)C2CCCCC2)C1)C1CCC(CC2=CCCC(N(C)C)C2)C(C(F)(F)F)C1
InChIInChI=1S/C33H56F3N3O/c1-21-12-13-26(18-28(21)32(38)23-9-5-4-6-10-23)31(40)20-30(37)25-15-14-24(29(19-25)33(34,35)36)16-22-8-7-11-27(17-22)39(2)3/h8,21,23-29,31-32,37,40H,4-7,9-20,38H2,1-3H3/b37-30+
InChIKeyGVRPWESGXXDVHO-GGFUHWEBSA-N
MW567.83 g/mol
LogP7.74
Rot. Bonds9

About 1-[3-[amino(cyclohexyl)methyl]-4-methylcyclohexyl]-3-[4-[[5-(dimethylamino)cyclohexen-1-yl]methyl]-3-(trifluoromethyl)cyclohexyl]-3-iminopropan-1-ol

1-[3-[amino(cyclohexyl)methyl]-4-methylcyclohexyl]-3-[4-[[5-(dimethylamino)cyclohexen-1-yl]methyl]-3-(trifluoromethyl)cyclohexyl]-3-iminopropan-1-ol (PubChem CID 123912489) has the molecular formula C33H56F3N3O and a molecular weight of 567.83 g/mol. Its IUPAC name is 1-[3-[amino(cyclohexyl)methyl]-4-methylcyclohexyl]-3-[4-[[5-(dimethylamino)cyclohexen-1-yl]methyl]-3-(trifluoromethyl)cyclohexyl]-3-iminopropan-1-ol.

Molecular Properties

Compound Name1-[3-[amino(cyclohexyl)methyl]-4-methylcyclohexyl]-3-[4-[[5-(dimethylamino)cyclohexen-1-yl]methyl]-3-(trifluoromethyl)cyclohexyl]-3-iminopropan-1-ol
PubChem CID123912489
Molecular FormulaC33H56F3N3O
Molecular Weight567.83 g/mol
Exact Mass567.44
IUPAC Name1-[3-[amino(cyclohexyl)methyl]-4-methylcyclohexyl]-3-[4-[[5-(dimethylamino)cyclohexen-1-yl]methyl]-3-(trifluoromethyl)cyclohexyl]-3-iminopropan-1-ol
SMILES[H]/N=C(\CC(O)C1CCC(C)C(C(N)C2CCCCC2)C1)C1CCC(CC2=CCCC(N(C)C)C2)C(C(F)(F)F)C1
InChIInChI=1S/C33H56F3N3O/c1-21-12-13-26(18-28(21)32(38)23-9-5-4-6-10-23)31(40)20-30(37)25-15-14-24(29(19-25)33(34,35)36)16-22-8-7-11-27(17-22)39(2)3/h8,21,23-29,31-32,37,40H,4-7,9-20,38H2,1-3H3/b37-30+
InChIKeyGVRPWESGXXDVHO-GGFUHWEBSA-N
XLogP7.74
TPSA73.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.83
LogP ≤ 57.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[3-[amino(cyclohexyl)methyl]-4-methylcyclohexyl]-3-[4-[[5-(dimethylamino)cyclohexen-1-yl]methyl]-3-(trifluoromethyl)cyclohexyl]-3-iminopropan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-imino-3-[3-(6-methylhept-5-en-3-yl)-5-(trifluoromethyl)cyclohexyl]-1-[4-methyl-3-[3-methyl-6-(oxan-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-isoindol-1-yl]cyclohexyl]propan-1-ol
CID 123369189
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
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-[3-(3,6,7a-Trimethyl-1,3a,4,5,6,7-hexahydroisoindol-1-yl)-4-methylcyclohexyl]-2-[3-(piperidin-3-ylidenemethyl)-5-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol
CID 123798096

Frequently Asked Questions

What is the IUPAC name of 1-[3-[amino(cyclohexyl)methyl]-4-methylcyclohexyl]-3-[4-[[5-(dimethylamino)cyclohexen-1-yl]methyl]-3-(trifluoromethyl)cyclohexyl]-3-iminopropan-1-ol?
The IUPAC name of 1-[3-[amino(cyclohexyl)methyl]-4-methylcyclohexyl]-3-[4-[[5-(dimethylamino)cyclohexen-1-yl]methyl]-3-(trifluoromethyl)cyclohexyl]-3-iminopropan-1-ol (CID 123912489) is 1-[3-[amino(cyclohexyl)methyl]-4-methylcyclohexyl]-3-[4-[[5-(dimethylamino)cyclohexen-1-yl]methyl]-3-(trifluoromethyl)cyclohexyl]-3-iminopropan-1-ol.
What is the SMILES notation for 1-[3-[amino(cyclohexyl)methyl]-4-methylcyclohexyl]-3-[4-[[5-(dimethylamino)cyclohexen-1-yl]methyl]-3-(trifluoromethyl)cyclohexyl]-3-iminopropan-1-ol?
The canonical SMILES for 1-[3-[amino(cyclohexyl)methyl]-4-methylcyclohexyl]-3-[4-[[5-(dimethylamino)cyclohexen-1-yl]methyl]-3-(trifluoromethyl)cyclohexyl]-3-iminopropan-1-ol is [H]/N=C(\CC(O)C1CCC(C)C(C(N)C2CCCCC2)C1)C1CCC(CC2=CCCC(N(C)C)C2)C(C(F)(F)F)C1.
What is the InChIKey of 1-[3-[amino(cyclohexyl)methyl]-4-methylcyclohexyl]-3-[4-[[5-(dimethylamino)cyclohexen-1-yl]methyl]-3-(trifluoromethyl)cyclohexyl]-3-iminopropan-1-ol?
The InChIKey is GVRPWESGXXDVHO-GGFUHWEBSA-N. The full InChI is InChI=1S/C33H56F3N3O/c1-21-12-13-26(18-28(21)32(38)23-9-5-4-6-10-23)31(40)20-30(37)25-15-14-24(29(19-25)33(34,35)36)16-22-8-7-11-27(17-22)39(2)3/h8,21,23-29,31-32,37,40H,4-7,9-20,38H2,1-3H3/b37-30+.
What are the key properties of 1-[3-[amino(cyclohexyl)methyl]-4-methylcyclohexyl]-3-[4-[[5-(dimethylamino)cyclohexen-1-yl]methyl]-3-(trifluoromethyl)cyclohexyl]-3-iminopropan-1-ol?
1-[3-[amino(cyclohexyl)methyl]-4-methylcyclohexyl]-3-[4-[[5-(dimethylamino)cyclohexen-1-yl]methyl]-3-(trifluoromethyl)cyclohexyl]-3-iminopropan-1-ol has a molecular weight of 567.83 g/mol, XLogP of 7.74, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[amino(cyclohexyl)methyl]-4-methylcyclohexyl]-3-[4-[[5-(dimethylamino)cyclohexen-1-yl]methyl]-3-(trifluoromethyl)cyclohexyl]-3-iminopropan-1-ol is sourced from PubChem (CID 123912489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).