3-chloro-N-[N-(2-oxo-3,4-dihydro-1H-quinoxalin-6-yl)-N'-[2-(trifluoromethyl)phenyl]carbamimidoyl]benzamide

C23H17ClF3N5O2 — CID 135869989

IUPAC3-chloro-N-[N-(2-oxo-3,4-dihydro-1H-quinoxalin-6-yl)-N'-[2-(trifluoromethyl)phenyl]carbamimidoyl]benzamide
SMILESO=C1CNc2cc(N/C(=N/c3ccccc3C(F)(F)F)NC(=O)c3cccc(Cl)c3)ccc2N1
InChIInChI=1S/C23H17ClF3N5O2/c24-14-5-3-4-13(10-14)21(34)32-22(31-17-7-2-1-6-16(17)23(25,26)27)29-15-8-9-18-19(11-15)28-12-20(33)30-18/h1-11,28H,12H2,(H,30,33)(H2,29,31,32,34)
InChIKeyYXODQHCWWXYAGZ-UHFFFAOYSA-N
MW487.87 g/mol
LogP5.25
Rot. Bonds3

About 3-chloro-N-[N-(2-oxo-3,4-dihydro-1H-quinoxalin-6-yl)-N'-[2-(trifluoromethyl)phenyl]carbamimidoyl]benzamide

3-chloro-N-[N-(2-oxo-3,4-dihydro-1H-quinoxalin-6-yl)-N'-[2-(trifluoromethyl)phenyl]carbamimidoyl]benzamide (PubChem CID 135869989) has the molecular formula C23H17ClF3N5O2 and a molecular weight of 487.87 g/mol. Its IUPAC name is 3-chloro-N-[N-(2-oxo-3,4-dihydro-1H-quinoxalin-6-yl)-N'-[2-(trifluoromethyl)phenyl]carbamimidoyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[N-(2-oxo-3,4-dihydro-1H-quinoxalin-6-yl)-N'-[2-(trifluoromethyl)phenyl]carbamimidoyl]benzamide
PubChem CID135869989
Molecular FormulaC23H17ClF3N5O2
Molecular Weight487.87 g/mol
Exact Mass487.10
IUPAC Name3-chloro-N-[N-(2-oxo-3,4-dihydro-1H-quinoxalin-6-yl)-N'-[2-(trifluoromethyl)phenyl]carbamimidoyl]benzamide
SMILESO=C1CNc2cc(N/C(=N/c3ccccc3C(F)(F)F)NC(=O)c3cccc(Cl)c3)ccc2N1
InChIInChI=1S/C23H17ClF3N5O2/c24-14-5-3-4-13(10-14)21(34)32-22(31-17-7-2-1-6-16(17)23(25,26)27)29-15-8-9-18-19(11-15)28-12-20(33)30-18/h1-11,28H,12H2,(H,30,33)(H2,29,31,32,34)
InChIKeyYXODQHCWWXYAGZ-UHFFFAOYSA-N
XLogP5.25
TPSA94.62 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.87
LogP ≤ 55.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[N'-(2-tert-butylphenyl)-N-[3-(3-hydroxypropyl)-2-oxo-1H-benzimidazol-5-yl]carbamimidoyl]-3-chlorobenzamide
CID 135869930
3-chloro-N-[N-(3-chlorophenyl)-N'-[4-methyl-3-(trifluoromethyl)-2,3-dihydro-1H-pyrazol-5-yl]carbamimidoyl]benzamide
CID 163508759
N-[4-bromo-3-(trifluoromethyl)phenyl]-3-chlorobenzamide
CID 7920374
3-chloro-N-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)benzamide
CID 110778268
3-chloro-N-[3-[(3-chlorobenzoyl)amino]phenyl]benzamide
CID 1369981
3-chloro-N-(2,3-dihydro-1H-indol-5-yl)benzamide
CID 55169715
N-[N-(3-chloro-5-fluorophenyl)-N'-(6-oxo-1H-pyridin-2-yl)carbamimidoyl]-3-(trifluoromethyl)benzamide
CID 137141235
N-(3-chlorophenyl)-2-[(5R)-4-oxo-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]acetamide
CID 135927427
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide
CID 24532097
4-chloro-N-(3-chlorophenyl)-3-(trifluoromethyl)benzamide
CID 154268338
3,4-difluoro-N-[N'-(6-oxo-1H-pyridin-2-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]benzamide
CID 137101591
3-chloro-N-[N-(4-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50771274

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[N-(2-oxo-3,4-dihydro-1H-quinoxalin-6-yl)-N'-[2-(trifluoromethyl)phenyl]carbamimidoyl]benzamide?
The IUPAC name of 3-chloro-N-[N-(2-oxo-3,4-dihydro-1H-quinoxalin-6-yl)-N'-[2-(trifluoromethyl)phenyl]carbamimidoyl]benzamide (CID 135869989) is 3-chloro-N-[N-(2-oxo-3,4-dihydro-1H-quinoxalin-6-yl)-N'-[2-(trifluoromethyl)phenyl]carbamimidoyl]benzamide.
What is the SMILES notation for 3-chloro-N-[N-(2-oxo-3,4-dihydro-1H-quinoxalin-6-yl)-N'-[2-(trifluoromethyl)phenyl]carbamimidoyl]benzamide?
The canonical SMILES for 3-chloro-N-[N-(2-oxo-3,4-dihydro-1H-quinoxalin-6-yl)-N'-[2-(trifluoromethyl)phenyl]carbamimidoyl]benzamide is O=C1CNc2cc(N/C(=N/c3ccccc3C(F)(F)F)NC(=O)c3cccc(Cl)c3)ccc2N1.
What is the InChIKey of 3-chloro-N-[N-(2-oxo-3,4-dihydro-1H-quinoxalin-6-yl)-N'-[2-(trifluoromethyl)phenyl]carbamimidoyl]benzamide?
The InChIKey is YXODQHCWWXYAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3N5O2/c24-14-5-3-4-13(10-14)21(34)32-22(31-17-7-2-1-6-16(17)23(25,26)27)29-15-8-9-18-19(11-15)28-12-20(33)30-18/h1-11,28H,12H2,(H,30,33)(H2,29,31,32,34).
What are the key properties of 3-chloro-N-[N-(2-oxo-3,4-dihydro-1H-quinoxalin-6-yl)-N'-[2-(trifluoromethyl)phenyl]carbamimidoyl]benzamide?
3-chloro-N-[N-(2-oxo-3,4-dihydro-1H-quinoxalin-6-yl)-N'-[2-(trifluoromethyl)phenyl]carbamimidoyl]benzamide has a molecular weight of 487.87 g/mol, XLogP of 5.25, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[N-(2-oxo-3,4-dihydro-1H-quinoxalin-6-yl)-N'-[2-(trifluoromethyl)phenyl]carbamimidoyl]benzamide is sourced from PubChem (CID 135869989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).