1-(3,4-dimethylcyclohexyl)-2-[4-[2-(4-piperidin-1-ylcycloheptyl)ethyl]-3-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol

C32H54F3NO — CID 123368020

IUPAC1-(3,4-dimethylcyclohexyl)-2-[4-[2-(4-piperidin-1-ylcycloheptyl)ethyl]-3-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol
SMILESC=C(C1CCC(CCC2CCCC(N3CCCCC3)CC2)C(C(F)(F)F)C1)C(O)C1CCC(C)C(C)C1
InChIInChI=1S/C32H54F3NO/c1-22-10-13-28(20-23(22)2)31(37)24(3)27-16-15-26(30(21-27)32(33,34)35)14-11-25-8-7-9-29(17-12-25)36-18-5-4-6-19-36/h22-23,25-31,37H,3-21H2,1-2H3
InChIKeyHEXBEBKGHGSAFF-UHFFFAOYSA-N
MW525.78 g/mol
LogP8.79
Rot. Bonds7

About 1-(3,4-dimethylcyclohexyl)-2-[4-[2-(4-piperidin-1-ylcycloheptyl)ethyl]-3-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol

1-(3,4-dimethylcyclohexyl)-2-[4-[2-(4-piperidin-1-ylcycloheptyl)ethyl]-3-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol (PubChem CID 123368020) has the molecular formula C32H54F3NO and a molecular weight of 525.78 g/mol. Its IUPAC name is 1-(3,4-dimethylcyclohexyl)-2-[4-[2-(4-piperidin-1-ylcycloheptyl)ethyl]-3-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol.

Molecular Properties

Compound Name1-(3,4-dimethylcyclohexyl)-2-[4-[2-(4-piperidin-1-ylcycloheptyl)ethyl]-3-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol
PubChem CID123368020
Molecular FormulaC32H54F3NO
Molecular Weight525.78 g/mol
Exact Mass525.42
IUPAC Name1-(3,4-dimethylcyclohexyl)-2-[4-[2-(4-piperidin-1-ylcycloheptyl)ethyl]-3-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol
SMILESC=C(C1CCC(CCC2CCCC(N3CCCCC3)CC2)C(C(F)(F)F)C1)C(O)C1CCC(C)C(C)C1
InChIInChI=1S/C32H54F3NO/c1-22-10-13-28(20-23(22)2)31(37)24(3)27-16-15-26(30(21-27)32(33,34)35)14-11-25-8-7-9-29(17-12-25)36-18-5-4-6-19-36/h22-23,25-31,37H,3-21H2,1-2H3
InChIKeyHEXBEBKGHGSAFF-UHFFFAOYSA-N
XLogP8.79
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.78
LogP ≤ 58.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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-[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-(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

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylcyclohexyl)-2-[4-[2-(4-piperidin-1-ylcycloheptyl)ethyl]-3-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol?
The IUPAC name of 1-(3,4-dimethylcyclohexyl)-2-[4-[2-(4-piperidin-1-ylcycloheptyl)ethyl]-3-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol (CID 123368020) is 1-(3,4-dimethylcyclohexyl)-2-[4-[2-(4-piperidin-1-ylcycloheptyl)ethyl]-3-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol.
What is the SMILES notation for 1-(3,4-dimethylcyclohexyl)-2-[4-[2-(4-piperidin-1-ylcycloheptyl)ethyl]-3-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol?
The canonical SMILES for 1-(3,4-dimethylcyclohexyl)-2-[4-[2-(4-piperidin-1-ylcycloheptyl)ethyl]-3-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol is C=C(C1CCC(CCC2CCCC(N3CCCCC3)CC2)C(C(F)(F)F)C1)C(O)C1CCC(C)C(C)C1.
What is the InChIKey of 1-(3,4-dimethylcyclohexyl)-2-[4-[2-(4-piperidin-1-ylcycloheptyl)ethyl]-3-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol?
The InChIKey is HEXBEBKGHGSAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54F3NO/c1-22-10-13-28(20-23(22)2)31(37)24(3)27-16-15-26(30(21-27)32(33,34)35)14-11-25-8-7-9-29(17-12-25)36-18-5-4-6-19-36/h22-23,25-31,37H,3-21H2,1-2H3.
What are the key properties of 1-(3,4-dimethylcyclohexyl)-2-[4-[2-(4-piperidin-1-ylcycloheptyl)ethyl]-3-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol?
1-(3,4-dimethylcyclohexyl)-2-[4-[2-(4-piperidin-1-ylcycloheptyl)ethyl]-3-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol has a molecular weight of 525.78 g/mol, XLogP of 8.79, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylcyclohexyl)-2-[4-[2-(4-piperidin-1-ylcycloheptyl)ethyl]-3-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol is sourced from PubChem (CID 123368020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).