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

C45H72F3N3O — CID 123828239

IUPAC2-[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
SMILESC=CCC1CCC(C(CC=C)CNC#N)CC=C1C(N)C1CC(C(O)C=CCC2CCC(CC=C(CCC)CCCC)C(C(F)(F)F)C2)CCC1C
InChIInChI=1S/C45H72F3N3O/c1-6-10-15-33(12-7-2)19-22-37-23-20-34(28-42(37)45(46,47)48)16-11-17-43(52)38-21-18-32(5)41(29-38)44(50)40-27-26-35(24-25-36(40)13-8-3)39(14-9-4)30-51-31-49/h8-9,11,17,19,27,32,34-39,41-44,51-52H,3-4,6-7,10,12-16,18,20-26,28-30,50H2,1-2,5H3
InChIKeyGBTSOCMMXYVKQX-UHFFFAOYSA-N
MW728.08 g/mol
LogP11.76
Rot. Bonds20

About 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

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 (PubChem CID 123828239) has the molecular formula C45H72F3N3O and a molecular weight of 728.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID123828239
Molecular FormulaC45H72F3N3O
Molecular Weight728.08 g/mol
Exact Mass727.56
IUPAC Name2-[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
SMILESC=CCC1CCC(C(CC=C)CNC#N)CC=C1C(N)C1CC(C(O)C=CCC2CCC(CC=C(CCC)CCCC)C(C(F)(F)F)C2)CCC1C
InChIInChI=1S/C45H72F3N3O/c1-6-10-15-33(12-7-2)19-22-37-23-20-34(28-42(37)45(46,47)48)16-11-17-43(52)38-21-18-32(5)41(29-38)44(50)40-27-26-35(24-25-36(40)13-8-3)39(14-9-4)30-51-31-49/h8-9,11,17,19,27,32,34-39,41-44,51-52H,3-4,6-7,10,12-16,18,20-26,28-30,50H2,1-2,5H3
InChIKeyGBTSOCMMXYVKQX-UHFFFAOYSA-N
XLogP11.76
TPSA82.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.08
LogP ≤ 511.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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 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-[3-[Amino-[7-methyl-4-(5-methyl-3-bicyclo[5.1.0]oct-7-enyl)cyclohepten-1-yl]methyl]-4-methylcyclohexyl]-2-[4-[2-(4-methylcycloheptyl)ethyl]-5-(trifluoromethyl)cyclohex-2-en-1-yl]prop-2-en-1-ol
CID 123384695
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
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-[5-[(2-Aminocyclohexyl)methyl]-4-methylcyclohexen-1-yl]-4-[4-[(4-ethylcyclohept-3-en-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]but-2-en-1-ol
CID 123710874
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
[3-[Amino-(3-aminocyclohexen-1-yl)methyl]-4-methylcyclohexyl]-[4-(4-pyrrolidin-3-ylcyclopenten-1-yl)-3-(trifluoromethyl)cyclohexyl]methanol
CID 123913652

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCC1CCC(C(CC=C)CNC#N)CC=C1C(N)C1CC(C(O)C=CCC2CCC(CC=C(CCC)CCCC)C(C(F)(F)F)C2)CCC1C.
What is the InChIKey of 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?
The InChIKey is GBTSOCMMXYVKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H72F3N3O/c1-6-10-15-33(12-7-2)19-22-37-23-20-34(28-42(37)45(46,47)48)16-11-17-43(52)38-21-18-32(5)41(29-38)44(50)40-27-26-35(24-25-36(40)13-8-3)39(14-9-4)30-51-31-49/h8-9,11,17,19,27,32,34-39,41-44,51-52H,3-4,6-7,10,12-16,18,20-26,28-30,50H2,1-2,5H3.
What are the key properties of 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?
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 has a molecular weight of 728.08 g/mol, XLogP of 11.76, 20 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123828239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).