(E)-2-cyano-3-[4-(difluoromethoxy)phenyl]-N-(pyridin-3-ylmethyl)prop-2-enamide

C17H13F2N3O2 — CID 2314487

IUPAC(E)-2-cyano-3-[4-(difluoromethoxy)phenyl]-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESN#C/C(=C\c1ccc(OC(F)F)cc1)C(=O)NCc1cccnc1
InChIInChI=1S/C17H13F2N3O2/c18-17(19)24-15-5-3-12(4-6-15)8-14(9-20)16(23)22-11-13-2-1-7-21-10-13/h1-8,10,17H,11H2,(H,22,23)/b14-8+
InChIKeyXQVYGWXWLMRZGB-RIYZIHGNSA-N
MW329.31 g/mol
LogP2.91
Rot. Bonds6

About (E)-2-cyano-3-[4-(difluoromethoxy)phenyl]-N-(pyridin-3-ylmethyl)prop-2-enamide

(E)-2-cyano-3-[4-(difluoromethoxy)phenyl]-N-(pyridin-3-ylmethyl)prop-2-enamide (PubChem CID 2314487) has the molecular formula C17H13F2N3O2 and a molecular weight of 329.31 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-(difluoromethoxy)phenyl]-N-(pyridin-3-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[4-(difluoromethoxy)phenyl]-N-(pyridin-3-ylmethyl)prop-2-enamide
PubChem CID2314487
Molecular FormulaC17H13F2N3O2
Molecular Weight329.31 g/mol
Exact Mass329.10
IUPAC Name(E)-2-cyano-3-[4-(difluoromethoxy)phenyl]-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESN#C/C(=C\c1ccc(OC(F)F)cc1)C(=O)NCc1cccnc1
InChIInChI=1S/C17H13F2N3O2/c18-17(19)24-15-5-3-12(4-6-15)8-14(9-20)16(23)22-11-13-2-1-7-21-10-13/h1-8,10,17H,11H2,(H,22,23)/b14-8+
InChIKeyXQVYGWXWLMRZGB-RIYZIHGNSA-N
XLogP2.91
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-3-[4-(difluoromethoxy)phenyl]-N-pyridin-3-ylprop-2-enamide
CID 3645175
(E)-3-[4-(difluoromethoxy)phenyl]-2-phenyl-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 2310363
(E)-2-cyano-3-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 17373391
(E)-2-cyano-3-(3-hydroxyphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 82108739
(E)-2-cyano-3-(3-fluorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 6122772
1-[[4-(difluoromethoxy)phenyl]methyl]-3-(pyridin-3-ylmethyl)urea
CID 36873297
(E)-2-cyano-3-(furan-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 40527924
(E)-2-cyano-N-(pyridin-3-ylmethyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 112979558
(Z)-2-cyano-3-(4-methoxyanilino)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837295
3-[4-(difluoromethoxy)phenyl]-N-(pyridin-3-ylmethyl)propanamide
CID 35556031
(Z)-2-cyano-3-(4-fluoroanilino)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837358
N,N'-dibenzyl-2-[[4-(difluoromethoxy)phenyl]methylidene]propanediamide
CID 22829983

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[4-(difluoromethoxy)phenyl]-N-(pyridin-3-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[4-(difluoromethoxy)phenyl]-N-(pyridin-3-ylmethyl)prop-2-enamide (CID 2314487) is (E)-2-cyano-3-[4-(difluoromethoxy)phenyl]-N-(pyridin-3-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[4-(difluoromethoxy)phenyl]-N-(pyridin-3-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[4-(difluoromethoxy)phenyl]-N-(pyridin-3-ylmethyl)prop-2-enamide is N#C/C(=C\c1ccc(OC(F)F)cc1)C(=O)NCc1cccnc1.
What is the InChIKey of (E)-2-cyano-3-[4-(difluoromethoxy)phenyl]-N-(pyridin-3-ylmethyl)prop-2-enamide?
The InChIKey is XQVYGWXWLMRZGB-RIYZIHGNSA-N. The full InChI is InChI=1S/C17H13F2N3O2/c18-17(19)24-15-5-3-12(4-6-15)8-14(9-20)16(23)22-11-13-2-1-7-21-10-13/h1-8,10,17H,11H2,(H,22,23)/b14-8+.
What are the key properties of (E)-2-cyano-3-[4-(difluoromethoxy)phenyl]-N-(pyridin-3-ylmethyl)prop-2-enamide?
(E)-2-cyano-3-[4-(difluoromethoxy)phenyl]-N-(pyridin-3-ylmethyl)prop-2-enamide has a molecular weight of 329.31 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[4-(difluoromethoxy)phenyl]-N-(pyridin-3-ylmethyl)prop-2-enamide is sourced from PubChem (CID 2314487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).