(Z)-3-[[(E)-1-[3,5-bis(trifluoromethyl)phenyl]ethylideneamino]-[(E)-but-1-enyl]amino]-2-(furan-3-yl)prop-2-enamide

C21H19F6N3O2 — CID 144763489

IUPAC(Z)-3-[[(E)-1-[3,5-bis(trifluoromethyl)phenyl]ethylideneamino]-[(E)-but-1-enyl]amino]-2-(furan-3-yl)prop-2-enamide
SMILESCC/C=C/N(/C=C(\C(N)=O)c1ccoc1)/N=C(\C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H19F6N3O2/c1-3-4-6-30(11-18(19(28)31)14-5-7-32-12-14)29-13(2)15-8-16(20(22,23)24)10-17(9-15)21(25,26)27/h4-12H,3H2,1-2H3,(H2,28,31)/b6-4+,18-11-,29-13+
InChIKeyLALPJNCFUHXBEW-OTWFAMLQSA-N
MW459.39 g/mol
LogP5.79
Rot. Bonds7

About (Z)-3-[[(E)-1-[3,5-bis(trifluoromethyl)phenyl]ethylideneamino]-[(E)-but-1-enyl]amino]-2-(furan-3-yl)prop-2-enamide

(Z)-3-[[(E)-1-[3,5-bis(trifluoromethyl)phenyl]ethylideneamino]-[(E)-but-1-enyl]amino]-2-(furan-3-yl)prop-2-enamide (PubChem CID 144763489) has the molecular formula C21H19F6N3O2 and a molecular weight of 459.39 g/mol. Its IUPAC name is (Z)-3-[[(E)-1-[3,5-bis(trifluoromethyl)phenyl]ethylideneamino]-[(E)-but-1-enyl]amino]-2-(furan-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[[(E)-1-[3,5-bis(trifluoromethyl)phenyl]ethylideneamino]-[(E)-but-1-enyl]amino]-2-(furan-3-yl)prop-2-enamide
PubChem CID144763489
Molecular FormulaC21H19F6N3O2
Molecular Weight459.39 g/mol
Exact Mass459.14
IUPAC Name(Z)-3-[[(E)-1-[3,5-bis(trifluoromethyl)phenyl]ethylideneamino]-[(E)-but-1-enyl]amino]-2-(furan-3-yl)prop-2-enamide
SMILESCC/C=C/N(/C=C(\C(N)=O)c1ccoc1)/N=C(\C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H19F6N3O2/c1-3-4-6-30(11-18(19(28)31)14-5-7-32-12-14)29-13(2)15-8-16(20(22,23)24)10-17(9-15)21(25,26)27/h4-12H,3H2,1-2H3,(H2,28,31)/b6-4+,18-11-,29-13+
InChIKeyLALPJNCFUHXBEW-OTWFAMLQSA-N
XLogP5.79
TPSA71.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.39
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-1-(furan-3-yl)ethylideneamino]urea
CID 122235604
2-[[[[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutylidene]amino]-ethenylamino]methylidene]-3-(1-fluoroethenyl)hepta-3,5-dienamide
CID 123557465
3-tert-butyl-5-(trifluoromethyl)benzamide
CID 176746545
3-[3,5-bis(trifluoromethyl)phenyl]but-3-enamide
CID 99942324
(2E)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyiminoethanone
CID 134113339
(3R)-3-[3,5-bis(trifluoromethyl)phenyl]butanamide
CID 87395828
3-[3,5-bis(trifluoromethyl)phenyl]butanamide
CID 173252522
N-(2,2,2-trifluoroethoxy)furan-3-carboxamide
CID 81344043
3,5-bis(trifluoromethyl)benzoic acid;ethane
CID 143967931
N-[[3-(trifluoromethyl)phenyl]methyl]furan-3-carboxamide
CID 27515082
propan-2-yl (Z)-3-[[(E)-1-[3-hydroxy-5-(trifluoromethyl)phenyl]ethylideneamino]-methanimidoylamino]prop-2-enoate
CID 144523491
propan-2-yl (E)-2-(furan-3-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 121367867

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[[(E)-1-[3,5-bis(trifluoromethyl)phenyl]ethylideneamino]-[(E)-but-1-enyl]amino]-2-(furan-3-yl)prop-2-enamide?
The IUPAC name of (Z)-3-[[(E)-1-[3,5-bis(trifluoromethyl)phenyl]ethylideneamino]-[(E)-but-1-enyl]amino]-2-(furan-3-yl)prop-2-enamide (CID 144763489) is (Z)-3-[[(E)-1-[3,5-bis(trifluoromethyl)phenyl]ethylideneamino]-[(E)-but-1-enyl]amino]-2-(furan-3-yl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[[(E)-1-[3,5-bis(trifluoromethyl)phenyl]ethylideneamino]-[(E)-but-1-enyl]amino]-2-(furan-3-yl)prop-2-enamide?
The canonical SMILES for (Z)-3-[[(E)-1-[3,5-bis(trifluoromethyl)phenyl]ethylideneamino]-[(E)-but-1-enyl]amino]-2-(furan-3-yl)prop-2-enamide is CC/C=C/N(/C=C(\C(N)=O)c1ccoc1)/N=C(\C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (Z)-3-[[(E)-1-[3,5-bis(trifluoromethyl)phenyl]ethylideneamino]-[(E)-but-1-enyl]amino]-2-(furan-3-yl)prop-2-enamide?
The InChIKey is LALPJNCFUHXBEW-OTWFAMLQSA-N. The full InChI is InChI=1S/C21H19F6N3O2/c1-3-4-6-30(11-18(19(28)31)14-5-7-32-12-14)29-13(2)15-8-16(20(22,23)24)10-17(9-15)21(25,26)27/h4-12H,3H2,1-2H3,(H2,28,31)/b6-4+,18-11-,29-13+.
What are the key properties of (Z)-3-[[(E)-1-[3,5-bis(trifluoromethyl)phenyl]ethylideneamino]-[(E)-but-1-enyl]amino]-2-(furan-3-yl)prop-2-enamide?
(Z)-3-[[(E)-1-[3,5-bis(trifluoromethyl)phenyl]ethylideneamino]-[(E)-but-1-enyl]amino]-2-(furan-3-yl)prop-2-enamide has a molecular weight of 459.39 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[[(E)-1-[3,5-bis(trifluoromethyl)phenyl]ethylideneamino]-[(E)-but-1-enyl]amino]-2-(furan-3-yl)prop-2-enamide is sourced from PubChem (CID 144763489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).