N-benzyl-1-[4-[(2-methylbenzoyl)amino]-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrole-3-carboxamide

C29H22F3N5O4 — CID 67665383

IUPACN-benzyl-1-[4-[(2-methylbenzoyl)amino]-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrole-3-carboxamide
SMILESCc1ccccc1C(=O)Nn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c(-n3ccc(C(=O)NCc4ccccc4)c3)cc21
InChIInChI=1S/C29H22F3N5O4/c1-17-7-5-6-10-20(17)26(39)35-37-24-14-23(21(29(30,31)32)13-22(24)34-27(40)28(37)41)36-12-11-19(16-36)25(38)33-15-18-8-3-2-4-9-18/h2-14,16H,15H2,1H3,(H,33,38)(H,34,40)(H,35,39)
InChIKeyNXQMITJLENEQFZ-UHFFFAOYSA-N
MW561.52 g/mol
LogP4.12
Rot. Bonds6

About N-benzyl-1-[4-[(2-methylbenzoyl)amino]-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrole-3-carboxamide

N-benzyl-1-[4-[(2-methylbenzoyl)amino]-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrole-3-carboxamide (PubChem CID 67665383) has the molecular formula C29H22F3N5O4 and a molecular weight of 561.52 g/mol. Its IUPAC name is N-benzyl-1-[4-[(2-methylbenzoyl)amino]-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-[4-[(2-methylbenzoyl)amino]-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrole-3-carboxamide
PubChem CID67665383
Molecular FormulaC29H22F3N5O4
Molecular Weight561.52 g/mol
Exact Mass561.16
IUPAC NameN-benzyl-1-[4-[(2-methylbenzoyl)amino]-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrole-3-carboxamide
SMILESCc1ccccc1C(=O)Nn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c(-n3ccc(C(=O)NCc4ccccc4)c3)cc21
InChIInChI=1S/C29H22F3N5O4/c1-17-7-5-6-10-20(17)26(39)35-37-24-14-23(21(29(30,31)32)13-22(24)34-27(40)28(37)41)36-12-11-19(16-36)25(38)33-15-18-8-3-2-4-9-18/h2-14,16H,15H2,1H3,(H,33,38)(H,34,40)(H,35,39)
InChIKeyNXQMITJLENEQFZ-UHFFFAOYSA-N
XLogP4.12
TPSA117.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.52
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-3-[7-(2,5-dimethylpyrrol-1-yl)-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]propanamide
CID 22097054
ethyl 2-[7-[3-(benzylcarbamoyl)pyrrol-1-yl]-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl]acetate
CID 22449294
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
1-[[1-(4,7-dimethyl-2,3-dioxo-1H-quinoxalin-6-yl)pyrrol-3-yl]methyl]-3-phenylurea;ethane
CID 91260923
1-ethyl-2,3-dioxo-N-[[3-(trifluoromethyl)phenyl]methyl]-4H-quinoxaline-6-carboxamide
CID 24536906
[(1S,2R)-2-[2,3-dioxo-7-[3-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrol-1-yl]-6-(trifluoromethyl)-4H-quinoxalin-1-yl]cyclohexyl] acetate
CID 54381825
2-[7-[3-[(benzylamino)methylidene]-2H-pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid
CID 67676196
ethyl 7-[3-[[(4-ethoxycarbonylphenyl)carbamoylamino]methyl]pyrrol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylate
CID 18369189
1-ethyl-N-[(3-methylphenyl)methyl]-2,3-dioxo-4H-quinoxaline-6-carboxamide
CID 33279242
N-benzyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide;ethane
CID 155571822
N-benzyl-2-(2-methylanilino)benzamide
CID 23737672

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[4-[(2-methylbenzoyl)amino]-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrole-3-carboxamide?
The IUPAC name of N-benzyl-1-[4-[(2-methylbenzoyl)amino]-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrole-3-carboxamide (CID 67665383) is N-benzyl-1-[4-[(2-methylbenzoyl)amino]-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrole-3-carboxamide.
What is the SMILES notation for N-benzyl-1-[4-[(2-methylbenzoyl)amino]-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrole-3-carboxamide?
The canonical SMILES for N-benzyl-1-[4-[(2-methylbenzoyl)amino]-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrole-3-carboxamide is Cc1ccccc1C(=O)Nn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c(-n3ccc(C(=O)NCc4ccccc4)c3)cc21.
What is the InChIKey of N-benzyl-1-[4-[(2-methylbenzoyl)amino]-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrole-3-carboxamide?
The InChIKey is NXQMITJLENEQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F3N5O4/c1-17-7-5-6-10-20(17)26(39)35-37-24-14-23(21(29(30,31)32)13-22(24)34-27(40)28(37)41)36-12-11-19(16-36)25(38)33-15-18-8-3-2-4-9-18/h2-14,16H,15H2,1H3,(H,33,38)(H,34,40)(H,35,39).
What are the key properties of N-benzyl-1-[4-[(2-methylbenzoyl)amino]-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrole-3-carboxamide?
N-benzyl-1-[4-[(2-methylbenzoyl)amino]-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrole-3-carboxamide has a molecular weight of 561.52 g/mol, XLogP of 4.12, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[4-[(2-methylbenzoyl)amino]-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrole-3-carboxamide is sourced from PubChem (CID 67665383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).