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

C40H63F3N4O — CID 123198461

IUPAC1-[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
SMILESC=CC1NCC(C2CCC(N)N(C(N)C3CC(C(O)C=CC4C=CC(CC=C5CCC(C)CC5)C(C(F)(F)F)C4)CCC3C)C2)CC1=C
InChIInChI=1S/C40H63F3N4O/c1-5-36-27(4)20-33(23-46-36)32-17-19-38(44)47(24-32)39(45)34-22-31(14-8-26(34)3)37(48)18-13-29-12-16-30(35(21-29)40(41,42)43)15-11-28-9-6-25(2)7-10-28/h5,11-13,16,18,25-26,29-39,46,48H,1,4,6-10,14-15,17,19-24,44-45H2,2-3H3/b18-13?,28-11-
InChIKeyHSHCFBIBHFIUCJ-FVBOREJMSA-N
MW672.96 g/mol
LogP7.86
Rot. Bonds9

About 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

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 (PubChem CID 123198461) has the molecular formula C40H63F3N4O and a molecular weight of 672.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID123198461
Molecular FormulaC40H63F3N4O
Molecular Weight672.96 g/mol
Exact Mass672.50
IUPAC Name1-[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
SMILESC=CC1NCC(C2CCC(N)N(C(N)C3CC(C(O)C=CC4C=CC(CC=C5CCC(C)CC5)C(C(F)(F)F)C4)CCC3C)C2)CC1=C
InChIInChI=1S/C40H63F3N4O/c1-5-36-27(4)20-33(23-46-36)32-17-19-38(44)47(24-32)39(45)34-22-31(14-8-26(34)3)37(48)18-13-29-12-16-30(35(21-29)40(41,42)43)15-11-28-9-6-25(2)7-10-28/h5,11-13,16,18,25-26,29-39,46,48H,1,4,6-10,14-15,17,19-24,44-45H2,2-3H3/b18-13?,28-11-
InChIKeyHSHCFBIBHFIUCJ-FVBOREJMSA-N
XLogP7.86
TPSA87.54 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.96
LogP ≤ 57.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

3-[4-(Hydroxymethyl)-3-[[3-methyl-7-(3-methyloxetan-3-yl)-1,2,3,4,4a,5,6,7-octahydroisoquinolin-1-yl]methyl]cyclohexyl]-1-[4-[(4-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]propan-1-ol
CID 123234378
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-[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-[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC1NCC(C2CCC(N)N(C(N)C3CC(C(O)C=CC4C=CC(CC=C5CCC(C)CC5)C(C(F)(F)F)C4)CCC3C)C2)CC1=C.
What is the InChIKey of 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?
The InChIKey is HSHCFBIBHFIUCJ-FVBOREJMSA-N. The full InChI is InChI=1S/C40H63F3N4O/c1-5-36-27(4)20-33(23-46-36)32-17-19-38(44)47(24-32)39(45)34-22-31(14-8-26(34)3)37(48)18-13-29-12-16-30(35(21-29)40(41,42)43)15-11-28-9-6-25(2)7-10-28/h5,11-13,16,18,25-26,29-39,46,48H,1,4,6-10,14-15,17,19-24,44-45H2,2-3H3/b18-13?,28-11-.
What are the key properties of 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?
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 has a molecular weight of 672.96 g/mol, XLogP of 7.86, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123198461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).