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

C36H58F3NO — CID 123987722

IUPAC1-[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
SMILESC=C(C1CCC(CN2CCC(C)CC2)C(C(F)(F)F)C1)C(O)C1CCC(C)C(C2C3=CCCCCC3CCC2C)C1
InChIInChI=1S/C36H58F3NO/c1-23-16-18-40(19-17-23)22-30-15-14-28(21-33(30)36(37,38)39)26(4)35(41)29-13-10-24(2)32(20-29)34-25(3)11-12-27-8-6-5-7-9-31(27)34/h9,23-25,27-30,32-35,41H,4-8,10-22H2,1-3H3
InChIKeyHHYPBHVASNTUST-UHFFFAOYSA-N
MW577.86 g/mol
LogP9.45
Rot. Bonds6

About 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

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 (PubChem CID 123987722) has the molecular formula C36H58F3NO and a molecular weight of 577.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID123987722
Molecular FormulaC36H58F3NO
Molecular Weight577.86 g/mol
Exact Mass577.45
IUPAC Name1-[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
SMILESC=C(C1CCC(CN2CCC(C)CC2)C(C(F)(F)F)C1)C(O)C1CCC(C)C(C2C3=CCCCCC3CCC2C)C1
InChIInChI=1S/C36H58F3NO/c1-23-16-18-40(19-17-23)22-30-15-14-28(21-33(30)36(37,38)39)26(4)35(41)29-13-10-24(2)32(20-29)34-25(3)11-12-27-8-6-5-7-9-31(27)34/h9,23-25,27-30,32-35,41H,4-8,10-22H2,1-3H3
InChIKeyHHYPBHVASNTUST-UHFFFAOYSA-N
XLogP9.45
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.86
LogP ≤ 59.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

1-[3-(7-Cyclohexyl-3-methyl-2-methylidene-1,3,4,4a,5,6,7,8,9,9a-decahydrobenzo[7]annulen-4-yl)-4-methylcyclohexyl]-2-[4-[(1-methylpiperidin-4-yl)methyl]-5-(trifluoromethyl)cyclohex-2-en-1-yl]ethanol
CID 123161617
1-[3-(3,6-Dimethyloct-5-enyl)-5-(trifluoromethyl)cyclohexyl]-2-[4-methyl-3-[10-methyl-4-(3-methylcyclohexyl)-9-azabicyclo[5.3.1]undecan-8-yl]cyclohexyl]prop-2-en-1-ol
CID 123166705
1-(3,4-Dimethylcyclohexyl)-2-[4-[2-(4-piperidin-1-ylcycloheptyl)ethyl]-3-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol
CID 123368020
1-[3-[4-(Cyclohexylmethyl)-3-cyclopropylpent-4-en-2-yl]-4-methylcyclohexyl]-2-[4-[(4-methylazepan-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]propan-1-ol
CID 123378130
1-[3-[3,3-Difluoro-2-methyl-1-(7-methylcyclohepten-1-yl)propyl]-4-methylcyclohexyl]-2-[4-[[4-(4-ethylcyclohexyl)piperidin-1-yl]methyl]-3-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol
CID 123378307
1-[4-Methyl-5-(5-methyl-3-bicyclo[7.5.0]tetradec-3-enyl)cyclohex-2-en-1-yl]-3-[4-[(4-propan-2-ylpiperidin-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]propan-1-ol
CID 123676032
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C1CCC(CN2CCC(C)CC2)C(C(F)(F)F)C1)C(O)C1CCC(C)C(C2C3=CCCCCC3CCC2C)C1.
What is the InChIKey of 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?
The InChIKey is HHYPBHVASNTUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H58F3NO/c1-23-16-18-40(19-17-23)22-30-15-14-28(21-33(30)36(37,38)39)26(4)35(41)29-13-10-24(2)32(20-29)34-25(3)11-12-27-8-6-5-7-9-31(27)34/h9,23-25,27-30,32-35,41H,4-8,10-22H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 577.86 g/mol, XLogP of 9.45, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123987722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).