N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-[2-(difluoromethoxy)phenyl]prop-2-enamide

C19H13F5N2O3 — CID 55710955

IUPACN-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
SMILESN#Cc1cc(NC(=O)C=Cc2ccccc2OC(F)F)ccc1OCC(F)(F)F
InChIInChI=1S/C19H13F5N2O3/c20-18(21)29-16-4-2-1-3-12(16)5-8-17(27)26-14-6-7-15(13(9-14)10-25)28-11-19(22,23)24/h1-9,18H,11H2,(H,26,27)
InChIKeyKTQZUBJPWRMMBD-UHFFFAOYSA-N
MW412.31 g/mol
LogP4.75
Rot. Bonds7

About N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-[2-(difluoromethoxy)phenyl]prop-2-enamide

N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-[2-(difluoromethoxy)phenyl]prop-2-enamide (PubChem CID 55710955) has the molecular formula C19H13F5N2O3 and a molecular weight of 412.31 g/mol. Its IUPAC name is N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-[2-(difluoromethoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
PubChem CID55710955
Molecular FormulaC19H13F5N2O3
Molecular Weight412.31 g/mol
Exact Mass412.08
IUPAC NameN-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
SMILESN#Cc1cc(NC(=O)C=Cc2ccccc2OC(F)F)ccc1OCC(F)(F)F
InChIInChI=1S/C19H13F5N2O3/c20-18(21)29-16-4-2-1-3-12(16)5-8-17(27)26-14-6-7-15(13(9-14)10-25)28-11-19(22,23)24/h1-9,18H,11H2,(H,26,27)
InChIKeyKTQZUBJPWRMMBD-UHFFFAOYSA-N
XLogP4.75
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.31
LogP ≤ 54.75
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

(E)-N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-(3,5-dimethoxyphenyl)prop-2-enamide
CID 98797706
(E)-N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 55711743
(E)-N-[3-(difluoromethoxy)-4-methoxyphenyl]-3-[2-(trifluoromethoxy)phenyl]prop-2-enamide
CID 55615883
(E)-3-[2-(difluoromethoxy)phenyl]-N-[3-(methylcarbamoylamino)phenyl]prop-2-enamide
CID 36824573
(E)-3-[2-(difluoromethoxy)phenyl]-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]prop-2-enamide
CID 39502476
(E)-N-(4-cyanophenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 26701108
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-2-(2,6-dimethylphenoxy)acetamide
CID 55710758
3-[2-(difluoromethoxy)phenyl]-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)prop-2-enamide
CID 55727691
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]quinoline-2-carboxamide
CID 55711742
N-[4-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]phenyl]cyclopropanecarboxamide
CID 24601687
(E)-3-[2-(difluoromethoxy)phenyl]-N-[4-(sulfamoylmethyl)phenyl]prop-2-enamide
CID 134019456
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-4-fluoro-2-iodobenzamide
CID 55743956

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-[2-(difluoromethoxy)phenyl]prop-2-enamide?
The IUPAC name of N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-[2-(difluoromethoxy)phenyl]prop-2-enamide (CID 55710955) is N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-[2-(difluoromethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-[2-(difluoromethoxy)phenyl]prop-2-enamide?
The canonical SMILES for N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-[2-(difluoromethoxy)phenyl]prop-2-enamide is N#Cc1cc(NC(=O)C=Cc2ccccc2OC(F)F)ccc1OCC(F)(F)F.
What is the InChIKey of N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-[2-(difluoromethoxy)phenyl]prop-2-enamide?
The InChIKey is KTQZUBJPWRMMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F5N2O3/c20-18(21)29-16-4-2-1-3-12(16)5-8-17(27)26-14-6-7-15(13(9-14)10-25)28-11-19(22,23)24/h1-9,18H,11H2,(H,26,27).
What are the key properties of N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-[2-(difluoromethoxy)phenyl]prop-2-enamide?
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-[2-(difluoromethoxy)phenyl]prop-2-enamide has a molecular weight of 412.31 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-[2-(difluoromethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 55710955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).