(E)-3-[2-(difluoromethoxy)phenyl]-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]prop-2-enamide

C18H15F5N2O3 — CID 39502476

IUPAC(E)-3-[2-(difluoromethoxy)phenyl]-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1OC(F)F)NCc1ccnc(OCC(F)(F)F)c1
InChIInChI=1S/C18H15F5N2O3/c19-17(20)28-14-4-2-1-3-13(14)5-6-15(26)25-10-12-7-8-24-16(9-12)27-11-18(21,22)23/h1-9,17H,10-11H2,(H,25,26)/b6-5+
InChIKeyZGLDAVUPACBYPM-AATRIKPKSA-N
MW402.32 g/mol
LogP3.95
Rot. Bonds8

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

(E)-3-[2-(difluoromethoxy)phenyl]-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]prop-2-enamide (PubChem CID 39502476) has the molecular formula C18H15F5N2O3 and a molecular weight of 402.32 g/mol. Its IUPAC name is (E)-3-[2-(difluoromethoxy)phenyl]-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(difluoromethoxy)phenyl]-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]prop-2-enamide
PubChem CID39502476
Molecular FormulaC18H15F5N2O3
Molecular Weight402.32 g/mol
Exact Mass402.10
IUPAC Name(E)-3-[2-(difluoromethoxy)phenyl]-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1OC(F)F)NCc1ccnc(OCC(F)(F)F)c1
InChIInChI=1S/C18H15F5N2O3/c19-17(20)28-14-4-2-1-3-13(14)5-6-15(26)25-10-12-7-8-24-16(9-12)27-11-18(21,22)23/h1-9,17H,10-11H2,(H,25,26)/b6-5+
InChIKeyZGLDAVUPACBYPM-AATRIKPKSA-N
XLogP3.95
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.32
LogP ≤ 53.95
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)-3-(5-bromothiophen-2-yl)-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]prop-2-enamide
CID 39501542
3-[2-(difluoromethoxy)phenyl]-N-[(3-nitrophenyl)methyl]prop-2-enamide
CID 103598747
(E)-3-[2-(difluoromethoxy)phenyl]-N-[[4-(dimethylamino)phenyl]methyl]prop-2-enamide
CID 26130489
4-[[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]methyl]-N-methylbenzamide
CID 55591130
N-cyclopropyl-4-[(E)-3-oxo-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylamino]prop-1-enyl]benzamide
CID 39502934
methyl N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]carbamate
CID 171787356
(E)-3-[2-(difluoromethoxy)phenyl]-N-[(2-fluorophenyl)methyl]prop-2-enamide
CID 134036355
3-[2-(difluoromethoxy)phenyl]-N-[(2-methyl-1,3-thiazol-5-yl)methyl]prop-2-enamide
CID 103598482
N-[3-[[3-[2-(difluoromethoxy)phenyl]prop-2-enoylamino]methyl]phenyl]-3-fluorobenzamide
CID 55893547
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 55710955
(E)-N-tert-butyl-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 47137697
tert-butyl N-[[2-(difluoromethoxy)-4-pyridinyl]methyl]carbamate
CID 59461467

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(difluoromethoxy)phenyl]-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-[2-(difluoromethoxy)phenyl]-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]prop-2-enamide (CID 39502476) is (E)-3-[2-(difluoromethoxy)phenyl]-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2-(difluoromethoxy)phenyl]-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[2-(difluoromethoxy)phenyl]-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]prop-2-enamide is O=C(/C=C/c1ccccc1OC(F)F)NCc1ccnc(OCC(F)(F)F)c1.
What is the InChIKey of (E)-3-[2-(difluoromethoxy)phenyl]-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]prop-2-enamide?
The InChIKey is ZGLDAVUPACBYPM-AATRIKPKSA-N. The full InChI is InChI=1S/C18H15F5N2O3/c19-17(20)28-14-4-2-1-3-13(14)5-6-15(26)25-10-12-7-8-24-16(9-12)27-11-18(21,22)23/h1-9,17H,10-11H2,(H,25,26)/b6-5+.
What are the key properties of (E)-3-[2-(difluoromethoxy)phenyl]-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]prop-2-enamide?
(E)-3-[2-(difluoromethoxy)phenyl]-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]prop-2-enamide has a molecular weight of 402.32 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(difluoromethoxy)phenyl]-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]prop-2-enamide is sourced from PubChem (CID 39502476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).