(E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[cyano-(2-fluorophenyl)methyl]prop-2-enamide

C19H13F5N2O3 — CID 56572122

IUPAC(E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[cyano-(2-fluorophenyl)methyl]prop-2-enamide
SMILESN#CC(NC(=O)/C=C/c1ccc(OC(F)F)cc1OC(F)F)c1ccccc1F
InChIInChI=1S/C19H13F5N2O3/c20-14-4-2-1-3-13(14)15(10-25)26-17(27)8-6-11-5-7-12(28-18(21)22)9-16(11)29-19(23)24/h1-9,15,18-19H,(H,26,27)/b8-6+
InChIKeyWQUUCZWNUIJXHQ-SOFGYWHQSA-N
MW412.31 g/mol
LogP4.42
Rot. Bonds8

About (E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[cyano-(2-fluorophenyl)methyl]prop-2-enamide

(E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[cyano-(2-fluorophenyl)methyl]prop-2-enamide (PubChem CID 56572122) has the molecular formula C19H13F5N2O3 and a molecular weight of 412.31 g/mol. Its IUPAC name is (E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[cyano-(2-fluorophenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[cyano-(2-fluorophenyl)methyl]prop-2-enamide
PubChem CID56572122
Molecular FormulaC19H13F5N2O3
Molecular Weight412.31 g/mol
Exact Mass412.08
IUPAC Name(E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[cyano-(2-fluorophenyl)methyl]prop-2-enamide
SMILESN#CC(NC(=O)/C=C/c1ccc(OC(F)F)cc1OC(F)F)c1ccccc1F
InChIInChI=1S/C19H13F5N2O3/c20-14-4-2-1-3-13(14)15(10-25)26-17(27)8-6-11-5-7-12(28-18(21)22)9-16(11)29-19(23)24/h1-9,15,18-19H,(H,26,27)/b8-6+
InChIKeyWQUUCZWNUIJXHQ-SOFGYWHQSA-N
XLogP4.42
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.31
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[[cyano-(2-fluorophenyl)methyl]amino]-3-oxoprop-1-enyl]benzamide
CID 71865211
N'-[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]-2-bromobenzohydrazide
CID 30856096
(Z)-N-[(S)-cyano-(2-fluorophenyl)methyl]-3-quinolin-8-ylprop-2-enamide
CID 97464351
2-[[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]amino]propanamide
CID 134045681
(E)-3-[2,4-bis(difluoromethoxy)phenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide
CID 7948347
(E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]prop-2-enamide
CID 134030701
(E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[(2-methylphenyl)methyl]prop-2-enamide
CID 9105021
4-[[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]amino]benzamide
CID 8571908
3-[2,4-bis(difluoromethoxy)phenyl]-N-[1-(3-nitrophenyl)ethyl]prop-2-enamide
CID 55876329
(E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[2-(dimethylamino)-2-oxoethyl]prop-2-enamide
CID 9480899
(E)-N-(2-acetamido-5-chlorophenyl)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enamide
CID 60605508
2-bromo-N-[(S)-cyano-(2-fluorophenyl)methyl]benzamide
CID 96533894

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[cyano-(2-fluorophenyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[cyano-(2-fluorophenyl)methyl]prop-2-enamide (CID 56572122) is (E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[cyano-(2-fluorophenyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[cyano-(2-fluorophenyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[cyano-(2-fluorophenyl)methyl]prop-2-enamide is N#CC(NC(=O)/C=C/c1ccc(OC(F)F)cc1OC(F)F)c1ccccc1F.
What is the InChIKey of (E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[cyano-(2-fluorophenyl)methyl]prop-2-enamide?
The InChIKey is WQUUCZWNUIJXHQ-SOFGYWHQSA-N. The full InChI is InChI=1S/C19H13F5N2O3/c20-14-4-2-1-3-13(14)15(10-25)26-17(27)8-6-11-5-7-12(28-18(21)22)9-16(11)29-19(23)24/h1-9,15,18-19H,(H,26,27)/b8-6+.
What are the key properties of (E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[cyano-(2-fluorophenyl)methyl]prop-2-enamide?
(E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[cyano-(2-fluorophenyl)methyl]prop-2-enamide has a molecular weight of 412.31 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[cyano-(2-fluorophenyl)methyl]prop-2-enamide is sourced from PubChem (CID 56572122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).