(E)-N-[2-(2-methoxy-6,8-dihydro-5H-1,7-naphthyridin-7-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C21H20F3N3O3 — CID 176734310

IUPAC(E)-N-[2-(2-methoxy-6,8-dihydro-5H-1,7-naphthyridin-7-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCOc1ccc2c(n1)CN(C(=O)CNC(=O)/C=C/c1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C21H20F3N3O3/c1-30-19-9-5-15-10-11-27(13-17(15)26-19)20(29)12-25-18(28)8-4-14-2-6-16(7-3-14)21(22,23)24/h2-9H,10-13H2,1H3,(H,25,28)/b8-4+
InChIKeyIRNGUVZLOSZMJT-XBXARRHUSA-N
MW419.40 g/mol
LogP2.82
Rot. Bonds5

About (E)-N-[2-(2-methoxy-6,8-dihydro-5H-1,7-naphthyridin-7-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[2-(2-methoxy-6,8-dihydro-5H-1,7-naphthyridin-7-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 176734310) has the molecular formula C21H20F3N3O3 and a molecular weight of 419.40 g/mol. Its IUPAC name is (E)-N-[2-(2-methoxy-6,8-dihydro-5H-1,7-naphthyridin-7-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(2-methoxy-6,8-dihydro-5H-1,7-naphthyridin-7-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID176734310
Molecular FormulaC21H20F3N3O3
Molecular Weight419.40 g/mol
Exact Mass419.15
IUPAC Name(E)-N-[2-(2-methoxy-6,8-dihydro-5H-1,7-naphthyridin-7-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCOc1ccc2c(n1)CN(C(=O)CNC(=O)/C=C/c1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C21H20F3N3O3/c1-30-19-9-5-15-10-11-27(13-17(15)26-19)20(29)12-25-18(28)8-4-14-2-6-16(7-3-14)21(22,23)24/h2-9H,10-13H2,1H3,(H,25,28)/b8-4+
InChIKeyIRNGUVZLOSZMJT-XBXARRHUSA-N
XLogP2.82
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-N-[2-(2-methoxy-6,8-dihydro-5H-1,7-naphthyridin-7-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide with MolForge

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Related Compounds

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-(3-methoxyazetidin-1-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176761354
(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)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]prop-2-enamide
CID 86881651
(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
[2-oxo-2-[7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]urea
CID 169116242
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295627
(E)-N-[2-[bis(2-ethoxyethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734230
(E)-N-[(3-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 9495702
2-methyl-N-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]ethyl]prop-2-enamide
CID 154420717

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(2-methoxy-6,8-dihydro-5H-1,7-naphthyridin-7-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (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) is (E)-N-[2-(2-methoxy-6,8-dihydro-5H-1,7-naphthyridin-7-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(2-methoxy-6,8-dihydro-5H-1,7-naphthyridin-7-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-(2-methoxy-6,8-dihydro-5H-1,7-naphthyridin-7-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is COc1ccc2c(n1)CN(C(=O)CNC(=O)/C=C/c1ccc(C(F)(F)F)cc1)CC2.
What is the InChIKey of (E)-N-[2-(2-methoxy-6,8-dihydro-5H-1,7-naphthyridin-7-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is IRNGUVZLOSZMJT-XBXARRHUSA-N. The full InChI is InChI=1S/C21H20F3N3O3/c1-30-19-9-5-15-10-11-27(13-17(15)26-19)20(29)12-25-18(28)8-4-14-2-6-16(7-3-14)21(22,23)24/h2-9H,10-13H2,1H3,(H,25,28)/b8-4+.
What are the key properties of (E)-N-[2-(2-methoxy-6,8-dihydro-5H-1,7-naphthyridin-7-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[2-(2-methoxy-6,8-dihydro-5H-1,7-naphthyridin-7-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 419.40 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(2-methoxy-6,8-dihydro-5H-1,7-naphthyridin-7-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 176734310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).