1-[4-methyl-3-(1-methyl-7-pyrrolidin-3-yl-1,6,7,8,9,9a-hexahydrobenzo[7]annulen-4-yl)cyclohexyl]-3-[4-[(4-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol

C40H61F3N2O — CID 123750052

IUPAC1-[4-methyl-3-(1-methyl-7-pyrrolidin-3-yl-1,6,7,8,9,9a-hexahydrobenzo[7]annulen-4-yl)cyclohexyl]-3-[4-[(4-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol
SMILESCC1CCN(CC2CCC(C=CC(O)C3CCC(C)C(C4=C=CC(C)C5CCC(C6CCNC6)CC=C45)C3)CC2C(F)(F)F)CC1
InChIInChI=1S/C40H61F3N2O/c1-26-17-20-45(21-18-26)25-33-9-6-29(22-38(33)40(41,42)43)7-15-39(46)31-8-4-28(3)37(23-31)36-12-5-27(2)34-13-10-30(11-14-35(34)36)32-16-19-44-24-32/h5,7,14-15,26-34,37-39,44,46H,4,6,8-11,13,16-25H2,1-3H3
InChIKeyAWVCZAAFQBEVOB-UHFFFAOYSA-N
MW642.94 g/mol
LogP8.97
Rot. Bonds7

About 1-[4-methyl-3-(1-methyl-7-pyrrolidin-3-yl-1,6,7,8,9,9a-hexahydrobenzo[7]annulen-4-yl)cyclohexyl]-3-[4-[(4-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol

1-[4-methyl-3-(1-methyl-7-pyrrolidin-3-yl-1,6,7,8,9,9a-hexahydrobenzo[7]annulen-4-yl)cyclohexyl]-3-[4-[(4-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol (PubChem CID 123750052) has the molecular formula C40H61F3N2O and a molecular weight of 642.94 g/mol. Its IUPAC name is 1-[4-methyl-3-(1-methyl-7-pyrrolidin-3-yl-1,6,7,8,9,9a-hexahydrobenzo[7]annulen-4-yl)cyclohexyl]-3-[4-[(4-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol.

Molecular Properties

Compound Name1-[4-methyl-3-(1-methyl-7-pyrrolidin-3-yl-1,6,7,8,9,9a-hexahydrobenzo[7]annulen-4-yl)cyclohexyl]-3-[4-[(4-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol
PubChem CID123750052
Molecular FormulaC40H61F3N2O
Molecular Weight642.94 g/mol
Exact Mass642.47
IUPAC Name1-[4-methyl-3-(1-methyl-7-pyrrolidin-3-yl-1,6,7,8,9,9a-hexahydrobenzo[7]annulen-4-yl)cyclohexyl]-3-[4-[(4-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol
SMILESCC1CCN(CC2CCC(C=CC(O)C3CCC(C)C(C4=C=CC(C)C5CCC(C6CCNC6)CC=C45)C3)CC2C(F)(F)F)CC1
InChIInChI=1S/C40H61F3N2O/c1-26-17-20-45(21-18-26)25-33-9-6-29(22-38(33)40(41,42)43)7-15-39(46)31-8-4-28(3)37(23-31)36-12-5-27(2)34-13-10-30(11-14-35(34)36)32-16-19-44-24-32/h5,7,14-15,26-34,37-39,44,46H,4,6,8-11,13,16-25H2,1-3H3
InChIKeyAWVCZAAFQBEVOB-UHFFFAOYSA-N
XLogP8.97
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.94
LogP ≤ 58.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-methyl-3-(1-methyl-7-pyrrolidin-3-yl-1,6,7,8,9,9a-hexahydrobenzo[7]annulen-4-yl)cyclohexyl]-3-[4-[(4-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]prop-2-en-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

4-[4-[[5-[1-Hydroxy-2-[4-[(4-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]prop-2-enyl]-2-methylcyclohexyl]-(methylamino)methyl]-5-prop-2-enylcyclohepten-1-yl]cyclohexane-1,1-diol
CID 123456425
1-[3-[Amino-[7-ethenyl-6-ethyl-4-(5-methylpyrrolidin-3-yl)cyclohepta-1,3-dien-1-yl]methyl]-4-methylcyclohexyl]-3-[4-[2-(4-methylcyclohexylidene)ethyl]-3-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol
CID 123473059
2-[4-[2-[4-(Methylamino)cyclohexyl]ethyl]-3-(trifluoromethyl)cyclohexyl]-1-[4-methyl-3-(10-methyl-10-azoniatricyclo[5.4.0.08,10]undec-1-en-11-yl)cyclohexyl]prop-2-en-1-ol
CID 123555625
1-[4-methyl-3-(3-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-benzo[7]annulen-4-yl)cyclohexyl]-2-[4-[(4-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol
CID 123987722
1-[4-methyl-3-(2-methyl-2,3,3a,6,7,7a-hexahydro-1H-indol-3-yl)cyclohexyl]-2-[3-(6-methylpiperidin-3-yl)-5-(trifluoromethyl)cyclohexyl]pent-4-yn-1-ol
CID 124020385

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-3-(1-methyl-7-pyrrolidin-3-yl-1,6,7,8,9,9a-hexahydrobenzo[7]annulen-4-yl)cyclohexyl]-3-[4-[(4-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol?
The IUPAC name of 1-[4-methyl-3-(1-methyl-7-pyrrolidin-3-yl-1,6,7,8,9,9a-hexahydrobenzo[7]annulen-4-yl)cyclohexyl]-3-[4-[(4-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol (CID 123750052) is 1-[4-methyl-3-(1-methyl-7-pyrrolidin-3-yl-1,6,7,8,9,9a-hexahydrobenzo[7]annulen-4-yl)cyclohexyl]-3-[4-[(4-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol.
What is the SMILES notation for 1-[4-methyl-3-(1-methyl-7-pyrrolidin-3-yl-1,6,7,8,9,9a-hexahydrobenzo[7]annulen-4-yl)cyclohexyl]-3-[4-[(4-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol?
The canonical SMILES for 1-[4-methyl-3-(1-methyl-7-pyrrolidin-3-yl-1,6,7,8,9,9a-hexahydrobenzo[7]annulen-4-yl)cyclohexyl]-3-[4-[(4-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol is CC1CCN(CC2CCC(C=CC(O)C3CCC(C)C(C4=C=CC(C)C5CCC(C6CCNC6)CC=C45)C3)CC2C(F)(F)F)CC1.
What is the InChIKey of 1-[4-methyl-3-(1-methyl-7-pyrrolidin-3-yl-1,6,7,8,9,9a-hexahydrobenzo[7]annulen-4-yl)cyclohexyl]-3-[4-[(4-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol?
The InChIKey is AWVCZAAFQBEVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H61F3N2O/c1-26-17-20-45(21-18-26)25-33-9-6-29(22-38(33)40(41,42)43)7-15-39(46)31-8-4-28(3)37(23-31)36-12-5-27(2)34-13-10-30(11-14-35(34)36)32-16-19-44-24-32/h5,7,14-15,26-34,37-39,44,46H,4,6,8-11,13,16-25H2,1-3H3.
What are the key properties of 1-[4-methyl-3-(1-methyl-7-pyrrolidin-3-yl-1,6,7,8,9,9a-hexahydrobenzo[7]annulen-4-yl)cyclohexyl]-3-[4-[(4-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol?
1-[4-methyl-3-(1-methyl-7-pyrrolidin-3-yl-1,6,7,8,9,9a-hexahydrobenzo[7]annulen-4-yl)cyclohexyl]-3-[4-[(4-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol has a molecular weight of 642.94 g/mol, XLogP of 8.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-3-(1-methyl-7-pyrrolidin-3-yl-1,6,7,8,9,9a-hexahydrobenzo[7]annulen-4-yl)cyclohexyl]-3-[4-[(4-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol is sourced from PubChem (CID 123750052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).