3-[4-[2-[4-(3-cyclohexylidenepropyl)cycloheptyl]ethyl]-3-(trifluoromethyl)cyclohexyl]-1-[4-methyl-3-(2-methyl-3,5,6,7,8,8a-hexahydro-1H-cyclohepta[c]pyrazol-3-yl)cyclohexyl]propan-1-ol

C44H73F3N2O — CID 123781960

IUPAC3-[4-[2-[4-(3-cyclohexylidenepropyl)cycloheptyl]ethyl]-3-(trifluoromethyl)cyclohexyl]-1-[4-methyl-3-(2-methyl-3,5,6,7,8,8a-hexahydro-1H-cyclohepta[c]pyrazol-3-yl)cyclohexyl]propan-1-ol
SMILESCC1CCC(C(O)CCC2CCC(CCC3CCCC(CCC=C4CCCCC4)CC3)C(C(F)(F)F)C2)CC1C1C2=CCCCCC2NN1C
InChIInChI=1S/C44H73F3N2O/c1-31-19-25-37(30-39(31)43-38-17-7-4-8-18-41(38)48-49(43)2)42(50)28-24-35-23-27-36(40(29-35)44(45,46)47)26-22-34-16-10-15-33(20-21-34)14-9-13-32-11-5-3-6-12-32/h13,17,31,33-37,39-43,48,50H,3-12,14-16,18-30H2,1-2H3
InChIKeyLRDHQUIFQNPZFK-UHFFFAOYSA-N
MW703.07 g/mol
LogP12.11
Rot. Bonds11

About 3-[4-[2-[4-(3-cyclohexylidenepropyl)cycloheptyl]ethyl]-3-(trifluoromethyl)cyclohexyl]-1-[4-methyl-3-(2-methyl-3,5,6,7,8,8a-hexahydro-1H-cyclohepta[c]pyrazol-3-yl)cyclohexyl]propan-1-ol

3-[4-[2-[4-(3-cyclohexylidenepropyl)cycloheptyl]ethyl]-3-(trifluoromethyl)cyclohexyl]-1-[4-methyl-3-(2-methyl-3,5,6,7,8,8a-hexahydro-1H-cyclohepta[c]pyrazol-3-yl)cyclohexyl]propan-1-ol (PubChem CID 123781960) has the molecular formula C44H73F3N2O and a molecular weight of 703.07 g/mol. Its IUPAC name is 3-[4-[2-[4-(3-cyclohexylidenepropyl)cycloheptyl]ethyl]-3-(trifluoromethyl)cyclohexyl]-1-[4-methyl-3-(2-methyl-3,5,6,7,8,8a-hexahydro-1H-cyclohepta[c]pyrazol-3-yl)cyclohexyl]propan-1-ol.

Molecular Properties

Compound Name3-[4-[2-[4-(3-cyclohexylidenepropyl)cycloheptyl]ethyl]-3-(trifluoromethyl)cyclohexyl]-1-[4-methyl-3-(2-methyl-3,5,6,7,8,8a-hexahydro-1H-cyclohepta[c]pyrazol-3-yl)cyclohexyl]propan-1-ol
PubChem CID123781960
Molecular FormulaC44H73F3N2O
Molecular Weight703.07 g/mol
Exact Mass702.57
IUPAC Name3-[4-[2-[4-(3-cyclohexylidenepropyl)cycloheptyl]ethyl]-3-(trifluoromethyl)cyclohexyl]-1-[4-methyl-3-(2-methyl-3,5,6,7,8,8a-hexahydro-1H-cyclohepta[c]pyrazol-3-yl)cyclohexyl]propan-1-ol
SMILESCC1CCC(C(O)CCC2CCC(CCC3CCCC(CCC=C4CCCCC4)CC3)C(C(F)(F)F)C2)CC1C1C2=CCCCCC2NN1C
InChIInChI=1S/C44H73F3N2O/c1-31-19-25-37(30-39(31)43-38-17-7-4-8-18-41(38)48-49(43)2)42(50)28-24-35-23-27-36(40(29-35)44(45,46)47)26-22-34-16-10-15-33(20-21-34)14-9-13-32-11-5-3-6-12-32/h13,17,31,33-37,39-43,48,50H,3-12,14-16,18-30H2,1-2H3
InChIKeyLRDHQUIFQNPZFK-UHFFFAOYSA-N
XLogP12.11
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.07
LogP ≤ 512.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[4-[2-[4-(3-cyclohexylidenepropyl)cycloheptyl]ethyl]-3-(trifluoromethyl)cyclohexyl]-1-[4-methyl-3-(2-methyl-3,5,6,7,8,8a-hexahydro-1H-cyclohepta[c]pyrazol-3-yl)cyclohexyl]propan-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

1-[3-(1,2-dimethyl-3,5,6,7,8,8a-hexahydro-1H-cyclohepta[c]pyrrol-3-yl)-4-methylcyclohexyl]-2-[4-[2-[4-(methylamino)cyclohexyl]ethyl]-3-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol
CID 123189028

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-(3-cyclohexylidenepropyl)cycloheptyl]ethyl]-3-(trifluoromethyl)cyclohexyl]-1-[4-methyl-3-(2-methyl-3,5,6,7,8,8a-hexahydro-1H-cyclohepta[c]pyrazol-3-yl)cyclohexyl]propan-1-ol?
The IUPAC name of 3-[4-[2-[4-(3-cyclohexylidenepropyl)cycloheptyl]ethyl]-3-(trifluoromethyl)cyclohexyl]-1-[4-methyl-3-(2-methyl-3,5,6,7,8,8a-hexahydro-1H-cyclohepta[c]pyrazol-3-yl)cyclohexyl]propan-1-ol (CID 123781960) is 3-[4-[2-[4-(3-cyclohexylidenepropyl)cycloheptyl]ethyl]-3-(trifluoromethyl)cyclohexyl]-1-[4-methyl-3-(2-methyl-3,5,6,7,8,8a-hexahydro-1H-cyclohepta[c]pyrazol-3-yl)cyclohexyl]propan-1-ol.
What is the SMILES notation for 3-[4-[2-[4-(3-cyclohexylidenepropyl)cycloheptyl]ethyl]-3-(trifluoromethyl)cyclohexyl]-1-[4-methyl-3-(2-methyl-3,5,6,7,8,8a-hexahydro-1H-cyclohepta[c]pyrazol-3-yl)cyclohexyl]propan-1-ol?
The canonical SMILES for 3-[4-[2-[4-(3-cyclohexylidenepropyl)cycloheptyl]ethyl]-3-(trifluoromethyl)cyclohexyl]-1-[4-methyl-3-(2-methyl-3,5,6,7,8,8a-hexahydro-1H-cyclohepta[c]pyrazol-3-yl)cyclohexyl]propan-1-ol is CC1CCC(C(O)CCC2CCC(CCC3CCCC(CCC=C4CCCCC4)CC3)C(C(F)(F)F)C2)CC1C1C2=CCCCCC2NN1C.
What is the InChIKey of 3-[4-[2-[4-(3-cyclohexylidenepropyl)cycloheptyl]ethyl]-3-(trifluoromethyl)cyclohexyl]-1-[4-methyl-3-(2-methyl-3,5,6,7,8,8a-hexahydro-1H-cyclohepta[c]pyrazol-3-yl)cyclohexyl]propan-1-ol?
The InChIKey is LRDHQUIFQNPZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H73F3N2O/c1-31-19-25-37(30-39(31)43-38-17-7-4-8-18-41(38)48-49(43)2)42(50)28-24-35-23-27-36(40(29-35)44(45,46)47)26-22-34-16-10-15-33(20-21-34)14-9-13-32-11-5-3-6-12-32/h13,17,31,33-37,39-43,48,50H,3-12,14-16,18-30H2,1-2H3.
What are the key properties of 3-[4-[2-[4-(3-cyclohexylidenepropyl)cycloheptyl]ethyl]-3-(trifluoromethyl)cyclohexyl]-1-[4-methyl-3-(2-methyl-3,5,6,7,8,8a-hexahydro-1H-cyclohepta[c]pyrazol-3-yl)cyclohexyl]propan-1-ol?
3-[4-[2-[4-(3-cyclohexylidenepropyl)cycloheptyl]ethyl]-3-(trifluoromethyl)cyclohexyl]-1-[4-methyl-3-(2-methyl-3,5,6,7,8,8a-hexahydro-1H-cyclohepta[c]pyrazol-3-yl)cyclohexyl]propan-1-ol has a molecular weight of 703.07 g/mol, XLogP of 12.11, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[4-(3-cyclohexylidenepropyl)cycloheptyl]ethyl]-3-(trifluoromethyl)cyclohexyl]-1-[4-methyl-3-(2-methyl-3,5,6,7,8,8a-hexahydro-1H-cyclohepta[c]pyrazol-3-yl)cyclohexyl]propan-1-ol is sourced from PubChem (CID 123781960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).