(E)-5,5-difluoro-N-[2-[3-[(E)-1-(3-fluorophenyl)prop-1-enyl]iminopent-4-enoxy]ethyl]-4-imino-2-propylhex-2-enamide;ethane;molecular hydrogen

C27H40F3N3O2 — CID 155718602

IUPAC(E)-5,5-difluoro-N-[2-[3-[(E)-1-(3-fluorophenyl)prop-1-enyl]iminopent-4-enoxy]ethyl]-4-imino-2-propylhex-2-enamide;ethane;molecular hydrogen
SMILESCC.[H]/N=C(/C=C(\CCC)C(=O)NCCOCC/C(C=C)=N/C(=C/C)c1cccc(F)c1)C(C)(F)F.[H][H]
InChIInChI=1S/C25H32F3N3O2.C2H6.H2/c1-5-9-19(17-23(29)25(4,27)28)24(32)30-13-15-33-14-12-21(6-2)31-22(7-3)18-10-8-11-20(26)16-18;1-2;/h6-8,10-11,16-17,29H,2,5,9,12-15H2,1,3-4H3,(H,30,32);1-2H3;1H/b19-17+,22-7+,29-23-,31-21+;;
InChIKeyWJASGLPWJTWDBZ-WEADBGEDSA-N
MW495.63 g/mol
LogP7.01
Rot. Bonds14

About (E)-5,5-difluoro-N-[2-[3-[(E)-1-(3-fluorophenyl)prop-1-enyl]iminopent-4-enoxy]ethyl]-4-imino-2-propylhex-2-enamide;ethane;molecular hydrogen

(E)-5,5-difluoro-N-[2-[3-[(E)-1-(3-fluorophenyl)prop-1-enyl]iminopent-4-enoxy]ethyl]-4-imino-2-propylhex-2-enamide;ethane;molecular hydrogen (PubChem CID 155718602) has the molecular formula C27H40F3N3O2 and a molecular weight of 495.63 g/mol. Its IUPAC name is (E)-5,5-difluoro-N-[2-[3-[(E)-1-(3-fluorophenyl)prop-1-enyl]iminopent-4-enoxy]ethyl]-4-imino-2-propylhex-2-enamide;ethane;molecular hydrogen.

Molecular Properties

Compound Name(E)-5,5-difluoro-N-[2-[3-[(E)-1-(3-fluorophenyl)prop-1-enyl]iminopent-4-enoxy]ethyl]-4-imino-2-propylhex-2-enamide;ethane;molecular hydrogen
PubChem CID155718602
Molecular FormulaC27H40F3N3O2
Molecular Weight495.63 g/mol
Exact Mass495.31
IUPAC Name(E)-5,5-difluoro-N-[2-[3-[(E)-1-(3-fluorophenyl)prop-1-enyl]iminopent-4-enoxy]ethyl]-4-imino-2-propylhex-2-enamide;ethane;molecular hydrogen
SMILESCC.[H]/N=C(/C=C(\CCC)C(=O)NCCOCC/C(C=C)=N/C(=C/C)c1cccc(F)c1)C(C)(F)F.[H][H]
InChIInChI=1S/C25H32F3N3O2.C2H6.H2/c1-5-9-19(17-23(29)25(4,27)28)24(32)30-13-15-33-14-12-21(6-2)31-22(7-3)18-10-8-11-20(26)16-18;1-2;/h6-8,10-11,16-17,29H,2,5,9,12-15H2,1,3-4H3,(H,30,32);1-2H3;1H/b19-17+,22-7+,29-23-,31-21+;;
InChIKeyWJASGLPWJTWDBZ-WEADBGEDSA-N
XLogP7.01
TPSA74.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.63
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(4-fluoro-3-methylphenyl)methyl]-3,6,9-trimethyl-10-(methylamino)-5-oxo-1-oxa-4,8-diazacycloundeca-6,8-diene-7-carboxamide
CID 90725551
2,6-difluoro-N-[(2S)-1-[(4S)-4-[(2E)-3-fluoro-2-[(E)-1-fluoroprop-1-enyl]penta-2,4-dienyl]-4,5-dihydro-1,3-oxazol-2-yl]-2-methylbutyl]benzamide
CID 145374522
methyl N-[1-(3-fluorophenyl)ethenyl]-4-oxo-2-[[(E)-5,5,5-trifluoro-2-methyl-4-methyliminopent-2-enoyl]amino]butanimidate
CID 155280841
methyl 2-[[(E)-3-amino-2-[(2,2-difluoro-2-phosphanylethyl)iminomethyl]but-2-enoyl]amino]-N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]ethanimidate
CID 155718407
methyl 2-[[(E)-2,5-dimethyl-4-methyliminohex-2-enoyl]amino]-N-[1-(3-fluorophenyl)ethenyl]propanimidate
CID 155718433
formaldehyde;methyl 2-[[(Z)-4-amino-5,5-difluoro-2-methylimino-5-phosphanylpent-3-enoyl]amino]-N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]pentanimidate
CID 155718479
methyl 2-[[(E)-3-amino-2-(2-fluoropropyliminomethyl)but-2-enoyl]amino]-N-[1-(3-fluorophenyl)-2-methylbut-1-enyl]ethanimidate
CID 155718513
ethane;methyl 3-[[(E)-5,5-difluoro-4-imino-2-[(E)-prop-1-enyl]hex-2-enoyl]amino]-4-[(E)-1-(3-fluorophenyl)prop-1-enyl]iminohex-5-enoate;molecular hydrogen
CID 155718570
methyl N-[(5E,7Z)-3-methyl-5-[(Z)-prop-1-enyl]-7-(trifluoromethyl)deca-3,5,7-trien-4-yl]-2-[(2-phenylacetyl)amino]ethanimidate
CID 156843961
ethane;methyl N-[(5E,7Z)-3-methyl-5-[(Z)-prop-1-enyl]-7-(trifluoromethyl)deca-3,5,7-trien-4-yl]-2-[(2-phenylacetyl)amino]ethanimidate
CID 156844042
N-[2-ethenylimino-3-(morpholin-4-ylmethyl)but-3-enyl]-3,4-difluorobenzamide
CID 172326327
methyl 2-[[3-amino-2-(2,2,2-trifluoroethyliminomethyl)but-2-enoyl]amino]-N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]ethanimidate
CID 173897352

Frequently Asked Questions

What is the IUPAC name of (E)-5,5-difluoro-N-[2-[3-[(E)-1-(3-fluorophenyl)prop-1-enyl]iminopent-4-enoxy]ethyl]-4-imino-2-propylhex-2-enamide;ethane;molecular hydrogen?
The IUPAC name of (E)-5,5-difluoro-N-[2-[3-[(E)-1-(3-fluorophenyl)prop-1-enyl]iminopent-4-enoxy]ethyl]-4-imino-2-propylhex-2-enamide;ethane;molecular hydrogen (CID 155718602) is (E)-5,5-difluoro-N-[2-[3-[(E)-1-(3-fluorophenyl)prop-1-enyl]iminopent-4-enoxy]ethyl]-4-imino-2-propylhex-2-enamide;ethane;molecular hydrogen.
What is the SMILES notation for (E)-5,5-difluoro-N-[2-[3-[(E)-1-(3-fluorophenyl)prop-1-enyl]iminopent-4-enoxy]ethyl]-4-imino-2-propylhex-2-enamide;ethane;molecular hydrogen?
The canonical SMILES for (E)-5,5-difluoro-N-[2-[3-[(E)-1-(3-fluorophenyl)prop-1-enyl]iminopent-4-enoxy]ethyl]-4-imino-2-propylhex-2-enamide;ethane;molecular hydrogen is CC.[H]/N=C(/C=C(\CCC)C(=O)NCCOCC/C(C=C)=N/C(=C/C)c1cccc(F)c1)C(C)(F)F.[H][H].
What is the InChIKey of (E)-5,5-difluoro-N-[2-[3-[(E)-1-(3-fluorophenyl)prop-1-enyl]iminopent-4-enoxy]ethyl]-4-imino-2-propylhex-2-enamide;ethane;molecular hydrogen?
The InChIKey is WJASGLPWJTWDBZ-WEADBGEDSA-N. The full InChI is InChI=1S/C25H32F3N3O2.C2H6.H2/c1-5-9-19(17-23(29)25(4,27)28)24(32)30-13-15-33-14-12-21(6-2)31-22(7-3)18-10-8-11-20(26)16-18;1-2;/h6-8,10-11,16-17,29H,2,5,9,12-15H2,1,3-4H3,(H,30,32);1-2H3;1H/b19-17+,22-7+,29-23-,31-21+;;.
What are the key properties of (E)-5,5-difluoro-N-[2-[3-[(E)-1-(3-fluorophenyl)prop-1-enyl]iminopent-4-enoxy]ethyl]-4-imino-2-propylhex-2-enamide;ethane;molecular hydrogen?
(E)-5,5-difluoro-N-[2-[3-[(E)-1-(3-fluorophenyl)prop-1-enyl]iminopent-4-enoxy]ethyl]-4-imino-2-propylhex-2-enamide;ethane;molecular hydrogen has a molecular weight of 495.63 g/mol, XLogP of 7.01, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5,5-difluoro-N-[2-[3-[(E)-1-(3-fluorophenyl)prop-1-enyl]iminopent-4-enoxy]ethyl]-4-imino-2-propylhex-2-enamide;ethane;molecular hydrogen is sourced from PubChem (CID 155718602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).