2-cyano-3-[4-(difluoromethoxy)phenyl]-N-pyridin-3-ylprop-2-enamide

C16H11F2N3O2 — CID 3645175

IUPAC2-cyano-3-[4-(difluoromethoxy)phenyl]-N-pyridin-3-ylprop-2-enamide
SMILESN#CC(=Cc1ccc(OC(F)F)cc1)C(=O)Nc1cccnc1
InChIInChI=1S/C16H11F2N3O2/c17-16(18)23-14-5-3-11(4-6-14)8-12(9-19)15(22)21-13-2-1-7-20-10-13/h1-8,10,16H,(H,21,22)
InChIKeyARPRTXQPUZYMCX-UHFFFAOYSA-N
MW315.28 g/mol
LogP3.23
Rot. Bonds5

About 2-cyano-3-[4-(difluoromethoxy)phenyl]-N-pyridin-3-ylprop-2-enamide

2-cyano-3-[4-(difluoromethoxy)phenyl]-N-pyridin-3-ylprop-2-enamide (PubChem CID 3645175) has the molecular formula C16H11F2N3O2 and a molecular weight of 315.28 g/mol. Its IUPAC name is 2-cyano-3-[4-(difluoromethoxy)phenyl]-N-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[4-(difluoromethoxy)phenyl]-N-pyridin-3-ylprop-2-enamide
PubChem CID3645175
Molecular FormulaC16H11F2N3O2
Molecular Weight315.28 g/mol
Exact Mass315.08
IUPAC Name2-cyano-3-[4-(difluoromethoxy)phenyl]-N-pyridin-3-ylprop-2-enamide
SMILESN#CC(=Cc1ccc(OC(F)F)cc1)C(=O)Nc1cccnc1
InChIInChI=1S/C16H11F2N3O2/c17-16(18)23-14-5-3-11(4-6-14)8-12(9-19)15(22)21-13-2-1-7-20-10-13/h1-8,10,16H,(H,21,22)
InChIKeyARPRTXQPUZYMCX-UHFFFAOYSA-N
XLogP3.23
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 53.23
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

(E)-2-cyano-3-[4-(difluoromethoxy)phenyl]-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 2314487
N-(5-bromo-2-pyridinyl)-2-cyano-3-[4-(difluoromethoxy)phenyl]prop-2-enamide
CID 4571725
(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-pyridin-3-ylprop-2-enamide
CID 112979254
N-(4-chlorophenyl)-2-cyano-3-pyridin-3-ylprop-2-enamide
CID 4654702
(E)-2-cyano-3-(2,4-dichlorophenyl)-N-pyridin-3-ylprop-2-enamide
CID 112979270
3-[[2-cyano-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 3921297
(E)-2-cyano-3-[3-(difluoromethoxy)-4-methoxyphenyl]-N-phenylprop-2-enamide
CID 43011974
(E)-3-[2,4-bis(difluoromethoxy)phenyl]-2-cyano-N-(3-methoxyphenyl)prop-2-enamide
CID 27114089
2-cyano-3-(4-ethoxyphenyl)-N-(3-propan-2-yloxyphenyl)prop-2-enamide
CID 165344868
(Z)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[4-(difluoromethoxy)phenyl]prop-2-enamide
CID 2471251
2-cyano-3-[4-(difluoromethoxy)phenyl]prop-2-enethioamide
CID 5070292
(Z)-2-cyano-3-[4-(difluoromethoxy)phenyl]-N,N-diethylprop-2-enamide
CID 2314698

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[4-(difluoromethoxy)phenyl]-N-pyridin-3-ylprop-2-enamide?
The IUPAC name of 2-cyano-3-[4-(difluoromethoxy)phenyl]-N-pyridin-3-ylprop-2-enamide (CID 3645175) is 2-cyano-3-[4-(difluoromethoxy)phenyl]-N-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for 2-cyano-3-[4-(difluoromethoxy)phenyl]-N-pyridin-3-ylprop-2-enamide?
The canonical SMILES for 2-cyano-3-[4-(difluoromethoxy)phenyl]-N-pyridin-3-ylprop-2-enamide is N#CC(=Cc1ccc(OC(F)F)cc1)C(=O)Nc1cccnc1.
What is the InChIKey of 2-cyano-3-[4-(difluoromethoxy)phenyl]-N-pyridin-3-ylprop-2-enamide?
The InChIKey is ARPRTXQPUZYMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2N3O2/c17-16(18)23-14-5-3-11(4-6-14)8-12(9-19)15(22)21-13-2-1-7-20-10-13/h1-8,10,16H,(H,21,22).
What are the key properties of 2-cyano-3-[4-(difluoromethoxy)phenyl]-N-pyridin-3-ylprop-2-enamide?
2-cyano-3-[4-(difluoromethoxy)phenyl]-N-pyridin-3-ylprop-2-enamide has a molecular weight of 315.28 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[4-(difluoromethoxy)phenyl]-N-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 3645175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).