N-[[5-(1-hydroxyethyl)-8-[4-(trifluoromethoxy)phenyl]quinoxalin-6-yl]methyl]prop-2-enamide

C21H18F3N3O3 — CID 168825296

IUPACN-[[5-(1-hydroxyethyl)-8-[4-(trifluoromethoxy)phenyl]quinoxalin-6-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1cc(-c2ccc(OC(F)(F)F)cc2)c2nccnc2c1C(C)O
InChIInChI=1S/C21H18F3N3O3/c1-3-17(29)27-11-14-10-16(13-4-6-15(7-5-13)30-21(22,23)24)19-20(18(14)12(2)28)26-9-8-25-19/h3-10,12,28H,1,11H2,2H3,(H,27,29)
InChIKeyNTZHOOFCQQAFPN-UHFFFAOYSA-N
MW417.39 g/mol
LogP4.05
Rot. Bonds6

About N-[[5-(1-hydroxyethyl)-8-[4-(trifluoromethoxy)phenyl]quinoxalin-6-yl]methyl]prop-2-enamide

N-[[5-(1-hydroxyethyl)-8-[4-(trifluoromethoxy)phenyl]quinoxalin-6-yl]methyl]prop-2-enamide (PubChem CID 168825296) has the molecular formula C21H18F3N3O3 and a molecular weight of 417.39 g/mol. Its IUPAC name is N-[[5-(1-hydroxyethyl)-8-[4-(trifluoromethoxy)phenyl]quinoxalin-6-yl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[5-(1-hydroxyethyl)-8-[4-(trifluoromethoxy)phenyl]quinoxalin-6-yl]methyl]prop-2-enamide
PubChem CID168825296
Molecular FormulaC21H18F3N3O3
Molecular Weight417.39 g/mol
Exact Mass417.13
IUPAC NameN-[[5-(1-hydroxyethyl)-8-[4-(trifluoromethoxy)phenyl]quinoxalin-6-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1cc(-c2ccc(OC(F)(F)F)cc2)c2nccnc2c1C(C)O
InChIInChI=1S/C21H18F3N3O3/c1-3-17(29)27-11-14-10-16(13-4-6-15(7-5-13)30-21(22,23)24)19-20(18(14)12(2)28)26-9-8-25-19/h3-10,12,28H,1,11H2,2H3,(H,27,29)
InChIKeyNTZHOOFCQQAFPN-UHFFFAOYSA-N
XLogP4.05
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[5-ethenyl-8-[4-(trifluoromethoxy)phenyl]quinoxalin-6-yl]methyl]carbamate
CID 168825643
3-methyl-5-[(prop-2-enoylamino)methyl]-7-[4-(trifluoromethoxy)phenyl]benzimidazole-4-carboxamide
CID 168825222
N-[[4-[(1S,2S)-1,2-dihydroxypropyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]prop-2-enamide
CID 168825334
1-[6-iodo-8-[4-(trifluoromethoxy)phenyl]quinoxalin-5-yl]ethanol
CID 168825271
tert-butyl N-[[5-ethenyl-8-[4-(trifluoromethoxy)phenyl]quinolin-6-yl]methyl]carbamate
CID 168825420
N-[[3-[1-fluoroethyl(methyl)amino]-2-(hydroxymethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide;propane
CID 168904692
tert-butyl N-[[8-(1,2-dihydroxyethyl)-5-[4-(trifluoromethoxy)phenyl]quinolin-7-yl]methyl]carbamate
CID 168825312
N-[[2-cyano-3-ethyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide
CID 168905481
N-[[3-[difluoromethyl-[(E)-prop-1-enyl]amino]-2-(2-hydroxyethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide;ethane
CID 168904564
N-[[5-cyano-8-[4-(trifluoromethoxy)phenyl]-1,2-dihydroquinolin-6-yl]methyl]prop-2-enamide
CID 168904929
N-[[3-[but-2-ynyl(difluoromethyl)amino]-2-(2-hydroxyethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide
CID 168905187
N-[[7-[(1R)-1,2-dihydroxyethyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-6-yl]methyl]-N-methylprop-2-enamide
CID 168825452

Frequently Asked Questions

What is the IUPAC name of N-[[5-(1-hydroxyethyl)-8-[4-(trifluoromethoxy)phenyl]quinoxalin-6-yl]methyl]prop-2-enamide?
The IUPAC name of N-[[5-(1-hydroxyethyl)-8-[4-(trifluoromethoxy)phenyl]quinoxalin-6-yl]methyl]prop-2-enamide (CID 168825296) is N-[[5-(1-hydroxyethyl)-8-[4-(trifluoromethoxy)phenyl]quinoxalin-6-yl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[5-(1-hydroxyethyl)-8-[4-(trifluoromethoxy)phenyl]quinoxalin-6-yl]methyl]prop-2-enamide?
The canonical SMILES for N-[[5-(1-hydroxyethyl)-8-[4-(trifluoromethoxy)phenyl]quinoxalin-6-yl]methyl]prop-2-enamide is C=CC(=O)NCc1cc(-c2ccc(OC(F)(F)F)cc2)c2nccnc2c1C(C)O.
What is the InChIKey of N-[[5-(1-hydroxyethyl)-8-[4-(trifluoromethoxy)phenyl]quinoxalin-6-yl]methyl]prop-2-enamide?
The InChIKey is NTZHOOFCQQAFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O3/c1-3-17(29)27-11-14-10-16(13-4-6-15(7-5-13)30-21(22,23)24)19-20(18(14)12(2)28)26-9-8-25-19/h3-10,12,28H,1,11H2,2H3,(H,27,29).
What are the key properties of N-[[5-(1-hydroxyethyl)-8-[4-(trifluoromethoxy)phenyl]quinoxalin-6-yl]methyl]prop-2-enamide?
N-[[5-(1-hydroxyethyl)-8-[4-(trifluoromethoxy)phenyl]quinoxalin-6-yl]methyl]prop-2-enamide has a molecular weight of 417.39 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(1-hydroxyethyl)-8-[4-(trifluoromethoxy)phenyl]quinoxalin-6-yl]methyl]prop-2-enamide is sourced from PubChem (CID 168825296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).