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

C35H56F3NO — CID 123710874

IUPAC1-[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
SMILESCCC1=CCC(CC2CCC(CC=CC(O)C3=CCC(C)C(CC4CCCCC4N)C3)CC2C(F)(F)F)CCC1
InChIInChI=1S/C35H56F3NO/c1-3-25-8-6-9-26(16-15-25)20-28-19-17-27(21-32(28)35(36,37)38)10-7-13-34(40)30-18-14-24(2)31(23-30)22-29-11-4-5-12-33(29)39/h7,13,15,18,24,26-29,31-34,40H,3-6,8-12,14,16-17,19-23,39H2,1-2H3
InChIKeyDFJLYCSMDPVYJR-UHFFFAOYSA-N
MW563.83 g/mol
LogP9.69
Rot. Bonds9

About 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

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 (PubChem CID 123710874) has the molecular formula C35H56F3NO and a molecular weight of 563.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID123710874
Molecular FormulaC35H56F3NO
Molecular Weight563.83 g/mol
Exact Mass563.43
IUPAC Name1-[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
SMILESCCC1=CCC(CC2CCC(CC=CC(O)C3=CCC(C)C(CC4CCCCC4N)C3)CC2C(F)(F)F)CCC1
InChIInChI=1S/C35H56F3NO/c1-3-25-8-6-9-26(16-15-25)20-28-19-17-27(21-32(28)35(36,37)38)10-7-13-34(40)30-18-14-24(2)31(23-30)22-29-11-4-5-12-33(29)39/h7,13,15,18,24,26-29,31-34,40H,3-6,8-12,14,16-17,19-23,39H2,1-2H3
InChIKeyDFJLYCSMDPVYJR-UHFFFAOYSA-N
XLogP9.69
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.83
LogP ≤ 59.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

1-[3-[Amino-[7-methyl-4-(5-methyl-3-bicyclo[5.1.0]oct-7-enyl)cyclohepten-1-yl]methyl]-4-methylcyclohexyl]-2-[4-[2-(4-methylcycloheptyl)ethyl]-5-(trifluoromethyl)cyclohex-2-en-1-yl]prop-2-en-1-ol
CID 123384695
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
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
2-[4-[Amino-[5-[1-hydroxy-4-[4-(3-propylhept-2-enyl)-3-(trifluoromethyl)cyclohexyl]but-2-enyl]-2-methylcyclohexyl]methyl]-5-prop-2-enylcyclohept-3-en-1-yl]pent-4-enylcyanamide
CID 123828239
1-[3-[6-(1-aminohexan-2-yl)-3-methylidene-4,5,6,7,8,8a-hexahydro-3aH-azulen-1-yl]-4-methylcyclohexyl]-4-[4-(oxepan-4-ylmethyl)-3-(trifluoromethyl)cyclohexyl]but-2-en-1-ol
CID 123913086
1-[3-[1-[5-(1-Aminohexan-2-yl)-2-ethenylcycloheptyl]ethenyl]-4-methylcyclohexyl]-2-[4-(cyclooct-4-yn-1-ylmethyl)-3-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol
CID 124025016

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1=CCC(CC2CCC(CC=CC(O)C3=CCC(C)C(CC4CCCCC4N)C3)CC2C(F)(F)F)CCC1.
What is the InChIKey of 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?
The InChIKey is DFJLYCSMDPVYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H56F3NO/c1-3-25-8-6-9-26(16-15-25)20-28-19-17-27(21-32(28)35(36,37)38)10-7-13-34(40)30-18-14-24(2)31(23-30)22-29-11-4-5-12-33(29)39/h7,13,15,18,24,26-29,31-34,40H,3-6,8-12,14,16-17,19-23,39H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 563.83 g/mol, XLogP of 9.69, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123710874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).