N-benzyl-3-[7-(2,5-dimethylpyrrol-1-yl)-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]propanamide

C25H23F3N4O3 — CID 22097054

IUPACN-benzyl-3-[7-(2,5-dimethylpyrrol-1-yl)-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]propanamide
SMILESCc1ccc(C)n1-c1cc2c(cc1C(F)(F)F)[nH]c(=O)c(=O)n2CCC(=O)NCc1ccccc1
InChIInChI=1S/C25H23F3N4O3/c1-15-8-9-16(2)32(15)20-13-21-19(12-18(20)25(26,27)28)30-23(34)24(35)31(21)11-10-22(33)29-14-17-6-4-3-5-7-17/h3-9,12-13H,10-11,14H2,1-2H3,(H,29,33)(H,30,34)
InChIKeyNUSFLOGQHLKCQT-UHFFFAOYSA-N
MW484.48 g/mol
LogP3.82
Rot. Bonds6

About N-benzyl-3-[7-(2,5-dimethylpyrrol-1-yl)-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]propanamide

N-benzyl-3-[7-(2,5-dimethylpyrrol-1-yl)-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]propanamide (PubChem CID 22097054) has the molecular formula C25H23F3N4O3 and a molecular weight of 484.48 g/mol. Its IUPAC name is N-benzyl-3-[7-(2,5-dimethylpyrrol-1-yl)-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]propanamide.

Molecular Properties

Compound NameN-benzyl-3-[7-(2,5-dimethylpyrrol-1-yl)-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]propanamide
PubChem CID22097054
Molecular FormulaC25H23F3N4O3
Molecular Weight484.48 g/mol
Exact Mass484.17
IUPAC NameN-benzyl-3-[7-(2,5-dimethylpyrrol-1-yl)-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]propanamide
SMILESCc1ccc(C)n1-c1cc2c(cc1C(F)(F)F)[nH]c(=O)c(=O)n2CCC(=O)NCc1ccccc1
InChIInChI=1S/C25H23F3N4O3/c1-15-8-9-16(2)32(15)20-13-21-19(12-18(20)25(26,27)28)30-23(34)24(35)31(21)11-10-22(33)29-14-17-6-4-3-5-7-17/h3-9,12-13H,10-11,14H2,1-2H3,(H,29,33)(H,30,34)
InChIKeyNUSFLOGQHLKCQT-UHFFFAOYSA-N
XLogP3.82
TPSA88.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.48
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-1-[4-[(2-methylbenzoyl)amino]-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrole-3-carboxamide
CID 67665383
2-[7-[3-[(benzylamino)methylidene]-2H-pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid
CID 67676196
ethyl 2-[7-[3-(acetamidomethyl)pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetate
CID 22097100
2-[7-[3-[[(3-ethoxycarbonylphenyl)carbamoylamino]methyl]pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid
CID 15840186
4-[3-(methylamino)-3-oxopropyl]-2,3-dioxo-1H-quinoxaline-6-carboxylic acid
CID 82769829
1-ethyl-2,3-dioxo-N-[[3-(trifluoromethyl)phenyl]methyl]-4H-quinoxaline-6-carboxamide
CID 24536906
1-(3-methoxy-3-oxopropyl)-2,3-dioxo-4H-quinoxaline-6-carboxylic acid
CID 61293728
N-[(3-fluorophenyl)methyl]-3-(4-methyl-2,3-dioxoquinoxalin-1-yl)propanamide
CID 50815571
[7-(4-methylimidazol-1-yl)-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]methylphosphonic acid
CID 18921532
N-benzyl-3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide
CID 16882556
[2,3-dioxo-7-(1-phenylethyl)-6-(trifluoromethyl)-4H-quinoxalin-1-yl]methylphosphonic acid
CID 142635809
N-benzyl-3-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)propanamide
CID 110331627

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[7-(2,5-dimethylpyrrol-1-yl)-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]propanamide?
The IUPAC name of N-benzyl-3-[7-(2,5-dimethylpyrrol-1-yl)-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]propanamide (CID 22097054) is N-benzyl-3-[7-(2,5-dimethylpyrrol-1-yl)-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]propanamide.
What is the SMILES notation for N-benzyl-3-[7-(2,5-dimethylpyrrol-1-yl)-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]propanamide?
The canonical SMILES for N-benzyl-3-[7-(2,5-dimethylpyrrol-1-yl)-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]propanamide is Cc1ccc(C)n1-c1cc2c(cc1C(F)(F)F)[nH]c(=O)c(=O)n2CCC(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-3-[7-(2,5-dimethylpyrrol-1-yl)-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]propanamide?
The InChIKey is NUSFLOGQHLKCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O3/c1-15-8-9-16(2)32(15)20-13-21-19(12-18(20)25(26,27)28)30-23(34)24(35)31(21)11-10-22(33)29-14-17-6-4-3-5-7-17/h3-9,12-13H,10-11,14H2,1-2H3,(H,29,33)(H,30,34).
What are the key properties of N-benzyl-3-[7-(2,5-dimethylpyrrol-1-yl)-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]propanamide?
N-benzyl-3-[7-(2,5-dimethylpyrrol-1-yl)-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]propanamide has a molecular weight of 484.48 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[7-(2,5-dimethylpyrrol-1-yl)-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]propanamide is sourced from PubChem (CID 22097054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).