(E)-N-cyclopropyl-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-[4-(trifluoromethyl)phenyl]prop-2-enamide

C22H19F3N2O3 — CID 25266611

IUPAC(E)-N-cyclopropyl-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(/C=C(/C(=O)NC2CC2)c2ccc(C(F)(F)F)cc2)cc1)NO
InChIInChI=1S/C22H19F3N2O3/c23-22(24,25)17-8-6-16(7-9-17)19(21(29)26-18-10-11-18)13-15-3-1-14(2-4-15)5-12-20(28)27-30/h1-9,12-13,18,30H,10-11H2,(H,26,29)(H,27,28)/b12-5+,19-13+
InChIKeyOAFAYUUSNNESDV-OGQSDRRVSA-N
MW416.40 g/mol
LogP4.04
Rot. Bonds6

About (E)-N-cyclopropyl-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-[4-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-cyclopropyl-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 25266611) has the molecular formula C22H19F3N2O3 and a molecular weight of 416.40 g/mol. Its IUPAC name is (E)-N-cyclopropyl-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-cyclopropyl-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID25266611
Molecular FormulaC22H19F3N2O3
Molecular Weight416.40 g/mol
Exact Mass416.13
IUPAC Name(E)-N-cyclopropyl-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(/C=C(/C(=O)NC2CC2)c2ccc(C(F)(F)F)cc2)cc1)NO
InChIInChI=1S/C22H19F3N2O3/c23-22(24,25)17-8-6-16(7-9-17)19(21(29)26-18-10-11-18)13-15-3-1-14(2-4-15)5-12-20(28)27-30/h1-9,12-13,18,30H,10-11H2,(H,26,29)(H,27,28)/b12-5+,19-13+
InChIKeyOAFAYUUSNNESDV-OGQSDRRVSA-N
XLogP4.04
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-cyclopropyl-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-cyclopropyl-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 25266611) is (E)-N-cyclopropyl-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-cyclopropyl-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-cyclopropyl-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-[4-(trifluoromethyl)phenyl]prop-2-enamide is O=C(/C=C/c1ccc(/C=C(/C(=O)NC2CC2)c2ccc(C(F)(F)F)cc2)cc1)NO.
What is the InChIKey of (E)-N-cyclopropyl-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is OAFAYUUSNNESDV-OGQSDRRVSA-N. The full InChI is InChI=1S/C22H19F3N2O3/c23-22(24,25)17-8-6-16(7-9-17)19(21(29)26-18-10-11-18)13-15-3-1-14(2-4-15)5-12-20(28)27-30/h1-9,12-13,18,30H,10-11H2,(H,26,29)(H,27,28)/b12-5+,19-13+.
What are the key properties of (E)-N-cyclopropyl-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-[4-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-cyclopropyl-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 416.40 g/mol, XLogP of 4.04, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-cyclopropyl-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 25266611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).