ethane;methyl N-[(5E,6Z)-5-[(Z)-1-fluorobut-1-enyl]imino-3-methylocta-3,6-dien-4-yl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethanimidate

C24H35F4N5O2 — CID 155718555

IUPACethane;methyl N-[(5E,6Z)-5-[(Z)-1-fluorobut-1-enyl]imino-3-methylocta-3,6-dien-4-yl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethanimidate
SMILESC/C=C\C(=N/C(F)=C/CC)C(/N=C(/CNC(=O)c1cc(C(F)(F)F)nn1C)OC)=C(C)CC.CC
InChIInChI=1S/C22H29F4N5O2.C2H6/c1-7-10-15(28-18(23)11-8-2)20(14(4)9-3)29-19(33-6)13-27-21(32)16-12-17(22(24,25)26)30-31(16)5;1-2/h7,10-12H,8-9,13H2,1-6H3,(H,27,32);1-2H3/b10-7-,18-11+,20-14?,28-15+,29-19-;
InChIKeyQUUBPGKLIGKVCU-WXAJHFCKSA-N
MW501.57 g/mol
LogP6.16
Rot. Bonds9

About ethane;methyl N-[(5E,6Z)-5-[(Z)-1-fluorobut-1-enyl]imino-3-methylocta-3,6-dien-4-yl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethanimidate

ethane;methyl N-[(5E,6Z)-5-[(Z)-1-fluorobut-1-enyl]imino-3-methylocta-3,6-dien-4-yl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethanimidate (PubChem CID 155718555) has the molecular formula C24H35F4N5O2 and a molecular weight of 501.57 g/mol. Its IUPAC name is ethane;methyl N-[(5E,6Z)-5-[(Z)-1-fluorobut-1-enyl]imino-3-methylocta-3,6-dien-4-yl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethanimidate.

Molecular Properties

Compound Nameethane;methyl N-[(5E,6Z)-5-[(Z)-1-fluorobut-1-enyl]imino-3-methylocta-3,6-dien-4-yl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethanimidate
PubChem CID155718555
Molecular FormulaC24H35F4N5O2
Molecular Weight501.57 g/mol
Exact Mass501.27
IUPAC Nameethane;methyl N-[(5E,6Z)-5-[(Z)-1-fluorobut-1-enyl]imino-3-methylocta-3,6-dien-4-yl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethanimidate
SMILESC/C=C\C(=N/C(F)=C/CC)C(/N=C(/CNC(=O)c1cc(C(F)(F)F)nn1C)OC)=C(C)CC.CC
InChIInChI=1S/C22H29F4N5O2.C2H6/c1-7-10-15(28-18(23)11-8-2)20(14(4)9-3)29-19(33-6)13-27-21(32)16-12-17(22(24,25)26)30-31(16)5;1-2/h7,10-12H,8-9,13H2,1-6H3,(H,27,32);1-2H3/b10-7-,18-11+,20-14?,28-15+,29-19-;
InChIKeyQUUBPGKLIGKVCU-WXAJHFCKSA-N
XLogP6.16
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.57
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze ethane;methyl N-[(5E,6Z)-5-[(Z)-1-fluorobut-1-enyl]imino-3-methylocta-3,6-dien-4-yl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethanimidate with MolForge

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Related Compounds

1-methyl-N-(3-methyl-2-methylidenebut-3-enyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 177051225
N-butyl-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19480290
methyl 2-[[2-(N-methylanilino)acetyl]amino]-N-[(5E,7Z)-3-methyl-5-[(Z)-prop-1-enyl]-7-(trifluoromethyl)deca-3,5,7-trien-4-yl]ethanimidate
CID 156843937
1-methyl-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19578739
N-cyclopropyl-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19477474
3-tert-butyl-1-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-5-carboxamide
CID 87012608
1-[3-[[2-(ethylamino)ethylamino]methyl]phenyl]-N-[(2Z,4Z)-3-methoxy-2-methylhepta-2,4,6-trienyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 145463393
N-(4-acetylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19477477
1-methyl-N-[(Z)-3-[(5E,7Z)-3-methyl-5-[(Z)-prop-1-enyl]-7-(trifluoromethyl)deca-3,5,7-trien-4-yl]sulfanylpent-3-en-2-yl]-3-propan-2-ylpyrazole-5-carboxamide
CID 169262962
N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 124851664
methyl N-[(2E,4E)-4-cyclopropyl-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]-2-[(3,5-difluorobenzoyl)amino]ethanimidate
CID 156843971
methyl 1-ethyl-3-(trifluoromethyl)pyrazole-5-carboxylate
CID 121210591

Frequently Asked Questions

What is the IUPAC name of ethane;methyl N-[(5E,6Z)-5-[(Z)-1-fluorobut-1-enyl]imino-3-methylocta-3,6-dien-4-yl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethanimidate?
The IUPAC name of ethane;methyl N-[(5E,6Z)-5-[(Z)-1-fluorobut-1-enyl]imino-3-methylocta-3,6-dien-4-yl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethanimidate (CID 155718555) is ethane;methyl N-[(5E,6Z)-5-[(Z)-1-fluorobut-1-enyl]imino-3-methylocta-3,6-dien-4-yl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethanimidate.
What is the SMILES notation for ethane;methyl N-[(5E,6Z)-5-[(Z)-1-fluorobut-1-enyl]imino-3-methylocta-3,6-dien-4-yl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethanimidate?
The canonical SMILES for ethane;methyl N-[(5E,6Z)-5-[(Z)-1-fluorobut-1-enyl]imino-3-methylocta-3,6-dien-4-yl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethanimidate is C/C=C\C(=N/C(F)=C/CC)C(/N=C(/CNC(=O)c1cc(C(F)(F)F)nn1C)OC)=C(C)CC.CC.
What is the InChIKey of ethane;methyl N-[(5E,6Z)-5-[(Z)-1-fluorobut-1-enyl]imino-3-methylocta-3,6-dien-4-yl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethanimidate?
The InChIKey is QUUBPGKLIGKVCU-WXAJHFCKSA-N. The full InChI is InChI=1S/C22H29F4N5O2.C2H6/c1-7-10-15(28-18(23)11-8-2)20(14(4)9-3)29-19(33-6)13-27-21(32)16-12-17(22(24,25)26)30-31(16)5;1-2/h7,10-12H,8-9,13H2,1-6H3,(H,27,32);1-2H3/b10-7-,18-11+,20-14?,28-15+,29-19-;.
What are the key properties of ethane;methyl N-[(5E,6Z)-5-[(Z)-1-fluorobut-1-enyl]imino-3-methylocta-3,6-dien-4-yl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethanimidate?
ethane;methyl N-[(5E,6Z)-5-[(Z)-1-fluorobut-1-enyl]imino-3-methylocta-3,6-dien-4-yl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethanimidate has a molecular weight of 501.57 g/mol, XLogP of 6.16, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl N-[(5E,6Z)-5-[(Z)-1-fluorobut-1-enyl]imino-3-methylocta-3,6-dien-4-yl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethanimidate is sourced from PubChem (CID 155718555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).