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

C42H69F3N2O3 — CID 123456425

IUPAC4-[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
SMILESC=CCC1CCC(C2CCC(O)(O)CC2)=CCC1C(NC)C1CC(C(O)C(=C)C2CCC(CN3CCC(C)CC3)C(C(F)(F)F)C2)CCC1C
InChIInChI=1S/C42H69F3N2O3/c1-6-7-32-11-10-30(31-16-20-41(49,50)21-17-31)14-15-36(32)39(46-5)37-24-34(9-8-28(37)3)40(48)29(4)33-12-13-35(38(25-33)42(43,44)45)26-47-22-18-27(2)19-23-47/h6,14,27-28,31-40,46,48-50H,1,4,7-13,15-26H2,2-3,5H3
InChIKeyKIGQQRWVNXJIDG-UHFFFAOYSA-N
MW707.02 g/mol
LogP8.66
Rot. Bonds11

About 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

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 (PubChem CID 123456425) has the molecular formula C42H69F3N2O3 and a molecular weight of 707.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID123456425
Molecular FormulaC42H69F3N2O3
Molecular Weight707.02 g/mol
Exact Mass706.53
IUPAC Name4-[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
SMILESC=CCC1CCC(C2CCC(O)(O)CC2)=CCC1C(NC)C1CC(C(O)C(=C)C2CCC(CN3CCC(C)CC3)C(C(F)(F)F)C2)CCC1C
InChIInChI=1S/C42H69F3N2O3/c1-6-7-32-11-10-30(31-16-20-41(49,50)21-17-31)14-15-36(32)39(46-5)37-24-34(9-8-28(37)3)40(48)29(4)33-12-13-35(38(25-33)42(43,44)45)26-47-22-18-27(2)19-23-47/h6,14,27-28,31-40,46,48-50H,1,4,7-13,15-26H2,2-3,5H3
InChIKeyKIGQQRWVNXJIDG-UHFFFAOYSA-N
XLogP8.66
TPSA75.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.02
LogP ≤ 58.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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-(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
1-[3-[Amino-[2-amino-5-(6-ethenyl-5-methylidenepiperidin-3-yl)piperidin-1-yl]methyl]-4-methylcyclohexyl]-3-[4-[2-(4-methylcyclohexylidene)ethyl]-5-(trifluoromethyl)cyclohex-2-en-1-yl]prop-2-en-1-ol
CID 123198461
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-[3-[(4-Cyclohexyl-7-prop-2-enylcyclohepten-1-yl)-(methylamino)methyl]-4-methylcyclohexyl]-2-[4-[(4,4-dimethylcyclohexyl)methyl]-3-(trifluoromethyl)cyclohexyl]ethanol
CID 123684543
4-[3-[[5-[1-Hydroxy-2-[4-[(4-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]prop-2-enyl]-2-methylcyclohexyl]-(methylamino)methyl]-4-methylcyclohexyl]-1,1,4-trimethylpiperidin-1-ium-2-ol
CID 123689891
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
2-[4-[Amino-[5-[1-hydroxy-4-[4-(3-propylhept-2-enyl)-3-(trifluoromethyl)cyclohexyl]but-2-enyl]-2-methylcyclohexyl]methyl]-5-prop-2-enylcyclohept-3-en-1-yl]pent-4-enylcyanamide
CID 123828239

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCC1CCC(C2CCC(O)(O)CC2)=CCC1C(NC)C1CC(C(O)C(=C)C2CCC(CN3CCC(C)CC3)C(C(F)(F)F)C2)CCC1C.
What is the InChIKey of 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?
The InChIKey is KIGQQRWVNXJIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H69F3N2O3/c1-6-7-32-11-10-30(31-16-20-41(49,50)21-17-31)14-15-36(32)39(46-5)37-24-34(9-8-28(37)3)40(48)29(4)33-12-13-35(38(25-33)42(43,44)45)26-47-22-18-27(2)19-23-47/h6,14,27-28,31-40,46,48-50H,1,4,7-13,15-26H2,2-3,5H3.
What are the key properties of 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?
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 has a molecular weight of 707.02 g/mol, XLogP of 8.66, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123456425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).