(E)-N-[2-(3-methoxyazetidin-1-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C16H17F3N2O3 — CID 176761354

IUPAC(E)-N-[2-(3-methoxyazetidin-1-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCOC1CN(C(=O)CNC(=O)/C=C/c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C16H17F3N2O3/c1-24-13-9-21(10-13)15(23)8-20-14(22)7-4-11-2-5-12(6-3-11)16(17,18)19/h2-7,13H,8-10H2,1H3,(H,20,22)/b7-4+
InChIKeySZMNWVOLCRKUPR-QPJJXVBHSA-N
MW342.32 g/mol
LogP1.69
Rot. Bonds5

About (E)-N-[2-(3-methoxyazetidin-1-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[2-(3-methoxyazetidin-1-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 176761354) has the molecular formula C16H17F3N2O3 and a molecular weight of 342.32 g/mol. Its IUPAC name is (E)-N-[2-(3-methoxyazetidin-1-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(3-methoxyazetidin-1-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID176761354
Molecular FormulaC16H17F3N2O3
Molecular Weight342.32 g/mol
Exact Mass342.12
IUPAC Name(E)-N-[2-(3-methoxyazetidin-1-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCOC1CN(C(=O)CNC(=O)/C=C/c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C16H17F3N2O3/c1-24-13-9-21(10-13)15(23)8-20-14(22)7-4-11-2-5-12(6-3-11)16(17,18)19/h2-7,13H,8-10H2,1H3,(H,20,22)/b7-4+
InChIKeySZMNWVOLCRKUPR-QPJJXVBHSA-N
XLogP1.69
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176761320
(E)-N-[2-(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734344
(E)-N-[2-(2-methoxy-6,8-dihydro-5H-1,7-naphthyridin-7-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734310
(E)-N-[2-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734286
tert-butyl 2-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-3,4-dihydro-1H-isoquinoline-7-carboxylate
CID 176761346
tert-butyl 5-fluoro-2-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 169107890
(E)-N-[2-[bis(2-ethoxyethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734230
N-[(3-hydroxycyclohexyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 111460408
2-methyl-N-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]ethyl]prop-2-enamide
CID 154420717
(E)-N-[2-[2-methoxyethyl-[2-[2-methoxyethyl(methyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 172549881
(E)-N-[(3-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 9495702
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 111436137

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(3-methoxyazetidin-1-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[2-(3-methoxyazetidin-1-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 176761354) is (E)-N-[2-(3-methoxyazetidin-1-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(3-methoxyazetidin-1-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-(3-methoxyazetidin-1-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is COC1CN(C(=O)CNC(=O)/C=C/c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of (E)-N-[2-(3-methoxyazetidin-1-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is SZMNWVOLCRKUPR-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H17F3N2O3/c1-24-13-9-21(10-13)15(23)8-20-14(22)7-4-11-2-5-12(6-3-11)16(17,18)19/h2-7,13H,8-10H2,1H3,(H,20,22)/b7-4+.
What are the key properties of (E)-N-[2-(3-methoxyazetidin-1-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[2-(3-methoxyazetidin-1-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 342.32 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(3-methoxyazetidin-1-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 176761354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).