1-[3-[(4-cyclohexyl-7-prop-2-enylcyclohepten-1-yl)-(methylamino)methyl]-4-methylcyclohexyl]-2-[4-[(4,4-dimethylcyclohexyl)methyl]-3-(trifluoromethyl)cyclohexyl]ethanol

C43H72F3NO — CID 123684543

IUPAC1-[3-[(4-cyclohexyl-7-prop-2-enylcyclohepten-1-yl)-(methylamino)methyl]-4-methylcyclohexyl]-2-[4-[(4,4-dimethylcyclohexyl)methyl]-3-(trifluoromethyl)cyclohexyl]ethanol
SMILESC=CCC1CCC(C2CCCCC2)CC=C1C(NC)C1CC(C(O)CC2CCC(CC3CCC(C)(C)CC3)C(C(F)(F)F)C2)CCC1C
InChIInChI=1S/C43H72F3NO/c1-6-10-34-18-17-33(32-11-8-7-9-12-32)19-20-37(34)41(47-5)38-28-36(15-13-29(38)2)40(48)27-31-14-16-35(39(26-31)43(44,45)46)25-30-21-23-42(3,4)24-22-30/h6,20,29-36,38-41,47-48H,1,7-19,21-28H2,2-5H3
InChIKeyISHWLJCCRWSSKL-UHFFFAOYSA-N
MW676.05 g/mol
LogP12.08
Rot. Bonds11

About 1-[3-[(4-cyclohexyl-7-prop-2-enylcyclohepten-1-yl)-(methylamino)methyl]-4-methylcyclohexyl]-2-[4-[(4,4-dimethylcyclohexyl)methyl]-3-(trifluoromethyl)cyclohexyl]ethanol

1-[3-[(4-cyclohexyl-7-prop-2-enylcyclohepten-1-yl)-(methylamino)methyl]-4-methylcyclohexyl]-2-[4-[(4,4-dimethylcyclohexyl)methyl]-3-(trifluoromethyl)cyclohexyl]ethanol (PubChem CID 123684543) has the molecular formula C43H72F3NO and a molecular weight of 676.05 g/mol. Its IUPAC name is 1-[3-[(4-cyclohexyl-7-prop-2-enylcyclohepten-1-yl)-(methylamino)methyl]-4-methylcyclohexyl]-2-[4-[(4,4-dimethylcyclohexyl)methyl]-3-(trifluoromethyl)cyclohexyl]ethanol.

Molecular Properties

Compound Name1-[3-[(4-cyclohexyl-7-prop-2-enylcyclohepten-1-yl)-(methylamino)methyl]-4-methylcyclohexyl]-2-[4-[(4,4-dimethylcyclohexyl)methyl]-3-(trifluoromethyl)cyclohexyl]ethanol
PubChem CID123684543
Molecular FormulaC43H72F3NO
Molecular Weight676.05 g/mol
Exact Mass675.56
IUPAC Name1-[3-[(4-cyclohexyl-7-prop-2-enylcyclohepten-1-yl)-(methylamino)methyl]-4-methylcyclohexyl]-2-[4-[(4,4-dimethylcyclohexyl)methyl]-3-(trifluoromethyl)cyclohexyl]ethanol
SMILESC=CCC1CCC(C2CCCCC2)CC=C1C(NC)C1CC(C(O)CC2CCC(CC3CCC(C)(C)CC3)C(C(F)(F)F)C2)CCC1C
InChIInChI=1S/C43H72F3NO/c1-6-10-34-18-17-33(32-11-8-7-9-12-32)19-20-37(34)41(47-5)38-28-36(15-13-29(38)2)40(48)27-31-14-16-35(39(26-31)43(44,45)46)25-30-21-23-42(3,4)24-22-30/h6,20,29-36,38-41,47-48H,1,7-19,21-28H2,2-5H3
InChIKeyISHWLJCCRWSSKL-UHFFFAOYSA-N
XLogP12.08
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.05
LogP ≤ 512.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[3-[(4-cyclohexyl-7-prop-2-enylcyclohepten-1-yl)-(methylamino)methyl]-4-methylcyclohexyl]-2-[4-[(4,4-dimethylcyclohexyl)methyl]-3-(trifluoromethyl)cyclohexyl]ethanol with MolForge

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Related Compounds

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-[5-[Amino-(1,5-dimethyl-2-prop-2-enylcyclohexyl)methyl]-4-methylcyclohex-2-en-1-yl]-2-[4-[2-(4-methylcyclohexylidene)ethyl]-3-(trifluoromethyl)cyclohexyl]ethanol
CID 123405342
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-[3-(3-Methyl-4-methylidenecyclohexyl)-5-(trifluoromethyl)cyclohexyl]-1-[4-methyl-3-[9-(3-methyl-4-methylidenecyclopentyl)-3-azabicyclo[4.4.1]undec-1(11)-en-2-yl]cyclohexyl]ethanol
CID 123788086
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
1-[3-[Amino(cyclohexyl)methyl]-4-methylcyclohexyl]-3-[4-[[5-(dimethylamino)cyclohexen-1-yl]methyl]-3-(trifluoromethyl)cyclohexyl]-3-iminopropan-1-ol
CID 123912489

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-cyclohexyl-7-prop-2-enylcyclohepten-1-yl)-(methylamino)methyl]-4-methylcyclohexyl]-2-[4-[(4,4-dimethylcyclohexyl)methyl]-3-(trifluoromethyl)cyclohexyl]ethanol?
The IUPAC name of 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) is 1-[3-[(4-cyclohexyl-7-prop-2-enylcyclohepten-1-yl)-(methylamino)methyl]-4-methylcyclohexyl]-2-[4-[(4,4-dimethylcyclohexyl)methyl]-3-(trifluoromethyl)cyclohexyl]ethanol.
What is the SMILES notation for 1-[3-[(4-cyclohexyl-7-prop-2-enylcyclohepten-1-yl)-(methylamino)methyl]-4-methylcyclohexyl]-2-[4-[(4,4-dimethylcyclohexyl)methyl]-3-(trifluoromethyl)cyclohexyl]ethanol?
The canonical SMILES for 1-[3-[(4-cyclohexyl-7-prop-2-enylcyclohepten-1-yl)-(methylamino)methyl]-4-methylcyclohexyl]-2-[4-[(4,4-dimethylcyclohexyl)methyl]-3-(trifluoromethyl)cyclohexyl]ethanol is C=CCC1CCC(C2CCCCC2)CC=C1C(NC)C1CC(C(O)CC2CCC(CC3CCC(C)(C)CC3)C(C(F)(F)F)C2)CCC1C.
What is the InChIKey of 1-[3-[(4-cyclohexyl-7-prop-2-enylcyclohepten-1-yl)-(methylamino)methyl]-4-methylcyclohexyl]-2-[4-[(4,4-dimethylcyclohexyl)methyl]-3-(trifluoromethyl)cyclohexyl]ethanol?
The InChIKey is ISHWLJCCRWSSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H72F3NO/c1-6-10-34-18-17-33(32-11-8-7-9-12-32)19-20-37(34)41(47-5)38-28-36(15-13-29(38)2)40(48)27-31-14-16-35(39(26-31)43(44,45)46)25-30-21-23-42(3,4)24-22-30/h6,20,29-36,38-41,47-48H,1,7-19,21-28H2,2-5H3.
What are the key properties of 1-[3-[(4-cyclohexyl-7-prop-2-enylcyclohepten-1-yl)-(methylamino)methyl]-4-methylcyclohexyl]-2-[4-[(4,4-dimethylcyclohexyl)methyl]-3-(trifluoromethyl)cyclohexyl]ethanol?
1-[3-[(4-cyclohexyl-7-prop-2-enylcyclohepten-1-yl)-(methylamino)methyl]-4-methylcyclohexyl]-2-[4-[(4,4-dimethylcyclohexyl)methyl]-3-(trifluoromethyl)cyclohexyl]ethanol has a molecular weight of 676.05 g/mol, XLogP of 12.08, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-cyclohexyl-7-prop-2-enylcyclohepten-1-yl)-(methylamino)methyl]-4-methylcyclohexyl]-2-[4-[(4,4-dimethylcyclohexyl)methyl]-3-(trifluoromethyl)cyclohexyl]ethanol is sourced from PubChem (CID 123684543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).