(Z)-4-oxo-N-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]-4-[2-[4-(trifluoromethyl)benzoyl]hydrazinyl]but-2-enamide;(Z)-4-oxo-5-[[4-(trifluoromethyl)benzoyl]amino]pent-2-enoic acid

C34H25F9N4O8 — CID 157214105

IUPAC(Z)-4-oxo-N-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]-4-[2-[4-(trifluoromethyl)benzoyl]hydrazinyl]but-2-enamide;(Z)-4-oxo-5-[[4-(trifluoromethyl)benzoyl]amino]pent-2-enoic acid
SMILESO=C(/C=C\C(=O)NNC(=O)c1ccc(C(F)(F)F)cc1)NCC(=O)c1ccc(C(F)(F)F)cc1.O=C(O)/C=C\C(=O)CNC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H15F6N3O4.C13H10F3NO4/c22-20(23,24)14-5-1-12(2-6-14)16(31)11-28-17(32)9-10-18(33)29-30-19(34)13-3-7-15(8-4-13)21(25,26)27;14-13(15,16)9-3-1-8(2-4-9)12(21)17-7-10(18)5-6-11(19)20/h1-10H,11H2,(H,28,32)(H,29,33)(H,30,34);1-6H,7H2,(H,17,21)(H,19,20)/b10-9-;6-5-
InChIKeyASFHANQVDZLOQN-QLPCDGRJSA-N
MW788.58 g/mol
LogP4.69
Rot. Bonds11

About (Z)-4-oxo-N-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]-4-[2-[4-(trifluoromethyl)benzoyl]hydrazinyl]but-2-enamide;(Z)-4-oxo-5-[[4-(trifluoromethyl)benzoyl]amino]pent-2-enoic acid

(Z)-4-oxo-N-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]-4-[2-[4-(trifluoromethyl)benzoyl]hydrazinyl]but-2-enamide;(Z)-4-oxo-5-[[4-(trifluoromethyl)benzoyl]amino]pent-2-enoic acid (PubChem CID 157214105) has the molecular formula C34H25F9N4O8 and a molecular weight of 788.58 g/mol. Its IUPAC name is (Z)-4-oxo-N-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]-4-[2-[4-(trifluoromethyl)benzoyl]hydrazinyl]but-2-enamide;(Z)-4-oxo-5-[[4-(trifluoromethyl)benzoyl]amino]pent-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-oxo-N-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]-4-[2-[4-(trifluoromethyl)benzoyl]hydrazinyl]but-2-enamide;(Z)-4-oxo-5-[[4-(trifluoromethyl)benzoyl]amino]pent-2-enoic acid
PubChem CID157214105
Molecular FormulaC34H25F9N4O8
Molecular Weight788.58 g/mol
Exact Mass788.15
IUPAC Name(Z)-4-oxo-N-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]-4-[2-[4-(trifluoromethyl)benzoyl]hydrazinyl]but-2-enamide;(Z)-4-oxo-5-[[4-(trifluoromethyl)benzoyl]amino]pent-2-enoic acid
SMILESO=C(/C=C\C(=O)NNC(=O)c1ccc(C(F)(F)F)cc1)NCC(=O)c1ccc(C(F)(F)F)cc1.O=C(O)/C=C\C(=O)CNC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H15F6N3O4.C13H10F3NO4/c22-20(23,24)14-5-1-12(2-6-14)16(31)11-28-17(32)9-10-18(33)29-30-19(34)13-3-7-15(8-4-13)21(25,26)27;14-13(15,16)9-3-1-8(2-4-9)12(21)17-7-10(18)5-6-11(19)20/h1-10H,11H2,(H,28,32)(H,29,33)(H,30,34);1-6H,7H2,(H,17,21)(H,19,20)/b10-9-;6-5-
InChIKeyASFHANQVDZLOQN-QLPCDGRJSA-N
XLogP4.69
TPSA187.84 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500788.58
LogP ≤ 54.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-oxo-4-[2-[4-(trifluoromethyl)benzoyl]hydrazinyl]but-2-enoic acid
CID 123154414
N-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 155676275
N-(2-aminophenyl)-4-[2-[[4-(trifluoromethyl)benzoyl]amino]acetyl]benzamide
CID 141267227
(Z)-4-[4-(carboxymethylcarbamoyl)anilino]-4-oxobut-2-enoic acid
CID 54609782
4-oxo-4-[2-[4-(propanoylamino)benzoyl]hydrazinyl]but-2-enoic acid
CID 3374526
(E)-4-oxo-4-[2-(4-phenylmethoxybenzoyl)hydrazinyl]but-2-enoic acid
CID 6234104
(Z)-4-[2-[4-[(4-methylbenzoyl)amino]benzoyl]hydrazinyl]-4-oxobut-2-enoic acid
CID 126381851
4-[[[4-(trifluoromethyl)benzoyl]amino]sulfamoyl]benzoic acid
CID 155949885
CID 175394574
CID 175394574
N-[2-(2-methylpropylamino)-2-oxoethyl]-4-(trifluoromethyl)benzamide
CID 86976279
(E)-4-oxo-4-[1-[4-(trifluoromethyl)phenyl]ethylamino]but-2-enoic acid
CID 60941499
N-[2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-2-oxoethyl]-4-(trifluoromethyl)benzamide
CID 9417539

Frequently Asked Questions

What is the IUPAC name of (Z)-4-oxo-N-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]-4-[2-[4-(trifluoromethyl)benzoyl]hydrazinyl]but-2-enamide;(Z)-4-oxo-5-[[4-(trifluoromethyl)benzoyl]amino]pent-2-enoic acid?
The IUPAC name of (Z)-4-oxo-N-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]-4-[2-[4-(trifluoromethyl)benzoyl]hydrazinyl]but-2-enamide;(Z)-4-oxo-5-[[4-(trifluoromethyl)benzoyl]amino]pent-2-enoic acid (CID 157214105) is (Z)-4-oxo-N-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]-4-[2-[4-(trifluoromethyl)benzoyl]hydrazinyl]but-2-enamide;(Z)-4-oxo-5-[[4-(trifluoromethyl)benzoyl]amino]pent-2-enoic acid.
What is the SMILES notation for (Z)-4-oxo-N-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]-4-[2-[4-(trifluoromethyl)benzoyl]hydrazinyl]but-2-enamide;(Z)-4-oxo-5-[[4-(trifluoromethyl)benzoyl]amino]pent-2-enoic acid?
The canonical SMILES for (Z)-4-oxo-N-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]-4-[2-[4-(trifluoromethyl)benzoyl]hydrazinyl]but-2-enamide;(Z)-4-oxo-5-[[4-(trifluoromethyl)benzoyl]amino]pent-2-enoic acid is O=C(/C=C\C(=O)NNC(=O)c1ccc(C(F)(F)F)cc1)NCC(=O)c1ccc(C(F)(F)F)cc1.O=C(O)/C=C\C(=O)CNC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (Z)-4-oxo-N-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]-4-[2-[4-(trifluoromethyl)benzoyl]hydrazinyl]but-2-enamide;(Z)-4-oxo-5-[[4-(trifluoromethyl)benzoyl]amino]pent-2-enoic acid?
The InChIKey is ASFHANQVDZLOQN-QLPCDGRJSA-N. The full InChI is InChI=1S/C21H15F6N3O4.C13H10F3NO4/c22-20(23,24)14-5-1-12(2-6-14)16(31)11-28-17(32)9-10-18(33)29-30-19(34)13-3-7-15(8-4-13)21(25,26)27;14-13(15,16)9-3-1-8(2-4-9)12(21)17-7-10(18)5-6-11(19)20/h1-10H,11H2,(H,28,32)(H,29,33)(H,30,34);1-6H,7H2,(H,17,21)(H,19,20)/b10-9-;6-5-.
What are the key properties of (Z)-4-oxo-N-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]-4-[2-[4-(trifluoromethyl)benzoyl]hydrazinyl]but-2-enamide;(Z)-4-oxo-5-[[4-(trifluoromethyl)benzoyl]amino]pent-2-enoic acid?
(Z)-4-oxo-N-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]-4-[2-[4-(trifluoromethyl)benzoyl]hydrazinyl]but-2-enamide;(Z)-4-oxo-5-[[4-(trifluoromethyl)benzoyl]amino]pent-2-enoic acid has a molecular weight of 788.58 g/mol, XLogP of 4.69, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-oxo-N-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]-4-[2-[4-(trifluoromethyl)benzoyl]hydrazinyl]but-2-enamide;(Z)-4-oxo-5-[[4-(trifluoromethyl)benzoyl]amino]pent-2-enoic acid is sourced from PubChem (CID 157214105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).