3-pyridin-4-yl-N-(2,2,2-trifluoro-1-phenylethyl)prop-2-enamide

C16H13F3N2O — CID 103598367

IUPAC3-pyridin-4-yl-N-(2,2,2-trifluoro-1-phenylethyl)prop-2-enamide
SMILESO=C(C=Cc1ccncc1)NC(c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H13F3N2O/c17-16(18,19)15(13-4-2-1-3-5-13)21-14(22)7-6-12-8-10-20-11-9-12/h1-11,15H,(H,21,22)
InChIKeyPVLZLAOJRIAXBU-UHFFFAOYSA-N
MW306.29 g/mol
LogP3.51
Rot. Bonds4

About 3-pyridin-4-yl-N-(2,2,2-trifluoro-1-phenylethyl)prop-2-enamide

3-pyridin-4-yl-N-(2,2,2-trifluoro-1-phenylethyl)prop-2-enamide (PubChem CID 103598367) has the molecular formula C16H13F3N2O and a molecular weight of 306.29 g/mol. Its IUPAC name is 3-pyridin-4-yl-N-(2,2,2-trifluoro-1-phenylethyl)prop-2-enamide.

Molecular Properties

Compound Name3-pyridin-4-yl-N-(2,2,2-trifluoro-1-phenylethyl)prop-2-enamide
PubChem CID103598367
Molecular FormulaC16H13F3N2O
Molecular Weight306.29 g/mol
Exact Mass306.10
IUPAC Name3-pyridin-4-yl-N-(2,2,2-trifluoro-1-phenylethyl)prop-2-enamide
SMILESO=C(C=Cc1ccncc1)NC(c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H13F3N2O/c17-16(18,19)15(13-4-2-1-3-5-13)21-14(22)7-6-12-8-10-20-11-9-12/h1-11,15H,(H,21,22)
InChIKeyPVLZLAOJRIAXBU-UHFFFAOYSA-N
XLogP3.51
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(2,2,2-trifluoro-1-phenylethyl)prop-2-enamide
CID 55794805
(E)-N-(2-phenylbutyl)-3-pyridin-4-ylprop-2-enamide
CID 46546878
(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-(2,2,2-trifluoro-1-phenylethyl)prop-2-enamide
CID 55794683
N-hydroxy-3-pyridin-4-ylprop-2-enamide
CID 3623362
3-phenyl-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 7074355
2-bromo-4-[(E)-3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]benzoic acid
CID 87305727
2-methyl-4-[3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]benzoic acid
CID 123524284
(E)-3-pyridin-4-ylprop-2-enehydrazide
CID 5473676
(E)-N-[(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethyl]-3-pyridin-4-ylprop-2-enamide
CID 10291350
(E)-N-[1-[3-(6-fluoro-3-pyridinyl)phenyl]ethyl]-3-pyridin-4-ylprop-2-enamide
CID 22605517
(E)-3-pyridin-4-yl-N-[1-(3-pyridin-4-yloxyphenyl)ethyl]prop-2-enamide
CID 20791792
(E)-1-phenyl-3-pyridin-4-ylprop-2-en-1-one
CID 5357476

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-4-yl-N-(2,2,2-trifluoro-1-phenylethyl)prop-2-enamide?
The IUPAC name of 3-pyridin-4-yl-N-(2,2,2-trifluoro-1-phenylethyl)prop-2-enamide (CID 103598367) is 3-pyridin-4-yl-N-(2,2,2-trifluoro-1-phenylethyl)prop-2-enamide.
What is the SMILES notation for 3-pyridin-4-yl-N-(2,2,2-trifluoro-1-phenylethyl)prop-2-enamide?
The canonical SMILES for 3-pyridin-4-yl-N-(2,2,2-trifluoro-1-phenylethyl)prop-2-enamide is O=C(C=Cc1ccncc1)NC(c1ccccc1)C(F)(F)F.
What is the InChIKey of 3-pyridin-4-yl-N-(2,2,2-trifluoro-1-phenylethyl)prop-2-enamide?
The InChIKey is PVLZLAOJRIAXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O/c17-16(18,19)15(13-4-2-1-3-5-13)21-14(22)7-6-12-8-10-20-11-9-12/h1-11,15H,(H,21,22).
What are the key properties of 3-pyridin-4-yl-N-(2,2,2-trifluoro-1-phenylethyl)prop-2-enamide?
3-pyridin-4-yl-N-(2,2,2-trifluoro-1-phenylethyl)prop-2-enamide has a molecular weight of 306.29 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-4-yl-N-(2,2,2-trifluoro-1-phenylethyl)prop-2-enamide is sourced from PubChem (CID 103598367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).