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

C43H67F3N2O — CID 123473059

IUPAC1-[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
SMILESC=CC1C(C(N)C2CC(C(O)C=CC3CCC(CC=C4CCC(C)CC4)C(C(F)(F)F)C3)CCC2C)=CC=C(C2CNC(C)C2)CC1CC
InChIInChI=1S/C43H67F3N2O/c1-6-32-24-34(36-22-29(5)48-26-36)19-20-38(37(32)7-2)42(47)39-25-35(16-10-28(39)4)41(49)21-15-31-14-18-33(40(23-31)43(44,45)46)17-13-30-11-8-27(3)9-12-30/h7,13,15,19-21,27-29,31-33,35-37,39-42,48-49H,2,6,8-12,14,16-18,22-26,47H2,1,3-5H3/b21-15?,30-13-
InChIKeyLXTLMDXGRMPKQW-BULMUVDJSA-N
MW685.02 g/mol
LogP10.49
Rot. Bonds10

About 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

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 (PubChem CID 123473059) has the molecular formula C43H67F3N2O and a molecular weight of 685.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID123473059
Molecular FormulaC43H67F3N2O
Molecular Weight685.02 g/mol
Exact Mass684.52
IUPAC Name1-[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
SMILESC=CC1C(C(N)C2CC(C(O)C=CC3CCC(CC=C4CCC(C)CC4)C(C(F)(F)F)C3)CCC2C)=CC=C(C2CNC(C)C2)CC1CC
InChIInChI=1S/C43H67F3N2O/c1-6-32-24-34(36-22-29(5)48-26-36)19-20-38(37(32)7-2)42(47)39-25-35(16-10-28(39)4)41(49)21-15-31-14-18-33(40(23-31)43(44,45)46)17-13-30-11-8-27(3)9-12-30/h7,13,15,19-21,27-29,31-33,35-37,39-42,48-49H,2,6,8-12,14,16-18,22-26,47H2,1,3-5H3/b21-15?,30-13-
InChIKeyLXTLMDXGRMPKQW-BULMUVDJSA-N
XLogP10.49
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.02
LogP ≤ 510.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 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
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
[4-Methyl-3-[6-(3-methylidenecyclohexyl)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrol-3-yl]cyclohexyl]-[[3-(3-methyl-4-methylidenecyclopent-2-en-1-yl)-5-(trifluoromethyl)cyclohexyl]amino]methanol
CID 123519488
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-[2-(1-fluoroethyl)-2,3,3a,4,5,6,7,8,9,9a-decahydro-1H-cycloocta[b]pyrrol-3-yl]-4-methylcyclohexen-1-yl]-3-[4-[[2-[2-(methylamino)ethyl]-3-propylcyclopropyl]methyl]-3-(trifluoromethyl)cyclohexyl]propan-1-ol
CID 123626811
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
1-[3-[Amino-[2-ethenyl-5-(3-methylcyclopent-3-en-1-yl)pyrrolidin-1-yl]methyl]-4-methylcyclohexyl]-3-[4-(4-ethylcyclohexyl)-3-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol
CID 123712295
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
[3-[Amino-(3-aminocyclohexen-1-yl)methyl]-4-methylcyclohexyl]-[4-(4-pyrrolidin-3-ylcyclopenten-1-yl)-3-(trifluoromethyl)cyclohexyl]methanol
CID 123913652
2-[4-[2-[4-[[Hydroxy-[4-methyl-3-[(1-methyl-1,2,3,5,6,7,8,8a-octahydrocyclohepta[c]pyrrol-3-yl)methyl]cyclohexyl]methyl]amino]-2-(trifluoromethyl)cyclohexyl]ethylidene]cyclohexyl]ethanol
CID 123968895

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC1C(C(N)C2CC(C(O)C=CC3CCC(CC=C4CCC(C)CC4)C(C(F)(F)F)C3)CCC2C)=CC=C(C2CNC(C)C2)CC1CC.
What is the InChIKey of 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?
The InChIKey is LXTLMDXGRMPKQW-BULMUVDJSA-N. The full InChI is InChI=1S/C43H67F3N2O/c1-6-32-24-34(36-22-29(5)48-26-36)19-20-38(37(32)7-2)42(47)39-25-35(16-10-28(39)4)41(49)21-15-31-14-18-33(40(23-31)43(44,45)46)17-13-30-11-8-27(3)9-12-30/h7,13,15,19-21,27-29,31-33,35-37,39-42,48-49H,2,6,8-12,14,16-18,22-26,47H2,1,3-5H3/b21-15?,30-13-.
What are the key properties of 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?
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 has a molecular weight of 685.02 g/mol, XLogP of 10.49, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123473059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).