N-[[1-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-2-yl]methyl]prop-2-enamide

C20H20F3N3O3S — CID 172543276

IUPACN-[[1-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-2-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCC1CN(c2ccc(C(F)(F)F)cc2)c2ccccc2N1S(C)(=O)=O
InChIInChI=1S/C20H20F3N3O3S/c1-3-19(27)24-12-16-13-25(15-10-8-14(9-11-15)20(21,22)23)17-6-4-5-7-18(17)26(16)30(2,28)29/h3-11,16H,1,12-13H2,2H3,(H,24,27)
InChIKeyIHIFRCNBAILCHX-UHFFFAOYSA-N
MW439.46 g/mol
LogP3.29
Rot. Bonds5

About N-[[1-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-2-yl]methyl]prop-2-enamide

N-[[1-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-2-yl]methyl]prop-2-enamide (PubChem CID 172543276) has the molecular formula C20H20F3N3O3S and a molecular weight of 439.46 g/mol. Its IUPAC name is N-[[1-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[1-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-2-yl]methyl]prop-2-enamide
PubChem CID172543276
Molecular FormulaC20H20F3N3O3S
Molecular Weight439.46 g/mol
Exact Mass439.12
IUPAC NameN-[[1-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-2-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCC1CN(c2ccc(C(F)(F)F)cc2)c2ccccc2N1S(C)(=O)=O
InChIInChI=1S/C20H20F3N3O3S/c1-3-19(27)24-12-16-13-25(15-10-8-14(9-11-15)20(21,22)23)17-6-4-5-7-18(17)26(16)30(2,28)29/h3-11,16H,1,12-13H2,2H3,(H,24,27)
InChIKeyIHIFRCNBAILCHX-UHFFFAOYSA-N
XLogP3.29
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 53.29
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

N-[[4-methyl-1-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrido[2,3-b]pyrazin-3-yl]methyl]prop-2-enamide
CID 172543167
N-[[4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]prop-2-enamide
CID 172543060
N-[[(3S)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]methyl]prop-2-enamide
CID 170679886
N-[[(6R)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide
CID 175945464
N-[[(6R)-2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide
CID 175945486
2-[(3R)-3-(prop-2-enoylamino)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-5-yl]acetic acid
CID 175994010
N-[2-oxo-2-[[2-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]ethyl]prop-2-enamide
CID 166411468
CID 168966022
CID 168966022
N-[5-cyano-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]prop-2-enamide
CID 163235790
N-[[2-[[3-(nitrosomethyl)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[4,3-b]pyridin-6-yl]methyl]prop-2-enamide
CID 168965809
methyl (6aS,8R)-5-[4-(trifluoromethyl)phenyl]-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylate
CID 172543282
N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]prop-2-enamide
CID 146127051

Frequently Asked Questions

What is the IUPAC name of N-[[1-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-2-yl]methyl]prop-2-enamide?
The IUPAC name of N-[[1-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-2-yl]methyl]prop-2-enamide (CID 172543276) is N-[[1-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[1-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-2-yl]methyl]prop-2-enamide?
The canonical SMILES for N-[[1-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-2-yl]methyl]prop-2-enamide is C=CC(=O)NCC1CN(c2ccc(C(F)(F)F)cc2)c2ccccc2N1S(C)(=O)=O.
What is the InChIKey of N-[[1-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-2-yl]methyl]prop-2-enamide?
The InChIKey is IHIFRCNBAILCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O3S/c1-3-19(27)24-12-16-13-25(15-10-8-14(9-11-15)20(21,22)23)17-6-4-5-7-18(17)26(16)30(2,28)29/h3-11,16H,1,12-13H2,2H3,(H,24,27).
What are the key properties of N-[[1-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-2-yl]methyl]prop-2-enamide?
N-[[1-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-2-yl]methyl]prop-2-enamide has a molecular weight of 439.46 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 172543276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).