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

C42H68F3NO — CID 123161617

IUPAC1-[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
SMILESC=C1CC2CCC(C3CCCCC3)CCC2C(C2CC(C(O)CC3C=CC(CC4CCN(C)CC4)C(C(F)(F)F)C3)CCC2C)C1C
InChIInChI=1S/C42H68F3NO/c1-27-10-12-36(40(47)25-31-11-13-35(39(24-31)42(43,44)45)23-30-18-20-46(4)21-19-30)26-38(27)41-29(3)28(2)22-34-15-14-33(16-17-37(34)41)32-8-6-5-7-9-32/h11,13,27,29-41,47H,2,5-10,12,14-26H2,1,3-4H3
InChIKeyIYMHDXAULUXBTP-UHFFFAOYSA-N
MW660.01 g/mol
LogP11.11
Rot. Bonds7

About 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

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 (PubChem CID 123161617) has the molecular formula C42H68F3NO and a molecular weight of 660.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID123161617
Molecular FormulaC42H68F3NO
Molecular Weight660.01 g/mol
Exact Mass659.53
IUPAC Name1-[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
SMILESC=C1CC2CCC(C3CCCCC3)CCC2C(C2CC(C(O)CC3C=CC(CC4CCN(C)CC4)C(C(F)(F)F)C3)CCC2C)C1C
InChIInChI=1S/C42H68F3NO/c1-27-10-12-36(40(47)25-31-11-13-35(39(24-31)42(43,44)45)23-30-18-20-46(4)21-19-30)26-38(27)41-29(3)28(2)22-34-15-14-33(16-17-37(34)41)32-8-6-5-7-9-32/h11,13,27,29-41,47H,2,5-10,12,14-26H2,1,3-4H3
InChIKeyIYMHDXAULUXBTP-UHFFFAOYSA-N
XLogP11.11
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.01
LogP ≤ 511.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

1-(3,4-Dimethylcyclohexyl)-2-[4-[2-(4-piperidin-1-ylcycloheptyl)ethyl]-3-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol
CID 123368020
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-(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
6-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-5-[[4-[4-[4-[(6-propylcyclohexa-2,4-dien-1-yl)methyl]piperidin-1-yl]butyl]cyclohexa-1,5-dien-1-yl]methyl]-3,4,4a,5,6,7,8,9-octahydro-2H-benzo[7]annulen-2-ol
CID 142017587

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1CC2CCC(C3CCCCC3)CCC2C(C2CC(C(O)CC3C=CC(CC4CCN(C)CC4)C(C(F)(F)F)C3)CCC2C)C1C.
What is the InChIKey of 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?
The InChIKey is IYMHDXAULUXBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H68F3NO/c1-27-10-12-36(40(47)25-31-11-13-35(39(24-31)42(43,44)45)23-30-18-20-46(4)21-19-30)26-38(27)41-29(3)28(2)22-34-15-14-33(16-17-37(34)41)32-8-6-5-7-9-32/h11,13,27,29-41,47H,2,5-10,12,14-26H2,1,3-4H3.
What are the key properties of 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?
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 has a molecular weight of 660.01 g/mol, XLogP of 11.11, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123161617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).