4-[2-(5-chloro-2,4-difluorophenyl)acetyl]-N-(3-chloro-4-fluorophenyl)-2,3-dihydroquinoxaline-1-carboxamide

C23H16Cl2F3N3O2 — CID 163759003

IUPAC4-[2-(5-chloro-2,4-difluorophenyl)acetyl]-N-(3-chloro-4-fluorophenyl)-2,3-dihydroquinoxaline-1-carboxamide
SMILESO=C(Cc1cc(Cl)c(F)cc1F)N1CCN(C(=O)Nc2ccc(F)c(Cl)c2)c2ccccc21
InChIInChI=1S/C23H16Cl2F3N3O2/c24-15-9-13(18(27)12-19(15)28)10-22(32)30-7-8-31(21-4-2-1-3-20(21)30)23(33)29-14-5-6-17(26)16(25)11-14/h1-6,9,11-12H,7-8,10H2,(H,29,33)
InChIKeyLWNYGHYQRDKWED-UHFFFAOYSA-N
MW494.30 g/mol
LogP6.04
Rot. Bonds3

About 4-[2-(5-chloro-2,4-difluorophenyl)acetyl]-N-(3-chloro-4-fluorophenyl)-2,3-dihydroquinoxaline-1-carboxamide

4-[2-(5-chloro-2,4-difluorophenyl)acetyl]-N-(3-chloro-4-fluorophenyl)-2,3-dihydroquinoxaline-1-carboxamide (PubChem CID 163759003) has the molecular formula C23H16Cl2F3N3O2 and a molecular weight of 494.30 g/mol. Its IUPAC name is 4-[2-(5-chloro-2,4-difluorophenyl)acetyl]-N-(3-chloro-4-fluorophenyl)-2,3-dihydroquinoxaline-1-carboxamide.

Molecular Properties

Compound Name4-[2-(5-chloro-2,4-difluorophenyl)acetyl]-N-(3-chloro-4-fluorophenyl)-2,3-dihydroquinoxaline-1-carboxamide
PubChem CID163759003
Molecular FormulaC23H16Cl2F3N3O2
Molecular Weight494.30 g/mol
Exact Mass493.06
IUPAC Name4-[2-(5-chloro-2,4-difluorophenyl)acetyl]-N-(3-chloro-4-fluorophenyl)-2,3-dihydroquinoxaline-1-carboxamide
SMILESO=C(Cc1cc(Cl)c(F)cc1F)N1CCN(C(=O)Nc2ccc(F)c(Cl)c2)c2ccccc21
InChIInChI=1S/C23H16Cl2F3N3O2/c24-15-9-13(18(27)12-19(15)28)10-22(32)30-7-8-31(21-4-2-1-3-20(21)30)23(33)29-14-5-6-17(26)16(25)11-14/h1-6,9,11-12H,7-8,10H2,(H,29,33)
InChIKeyLWNYGHYQRDKWED-UHFFFAOYSA-N
XLogP6.04
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.30
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-4-fluorophenyl)-3-oxo-2,4-dihydroquinoxaline-1-carboxamide
CID 84524812
N-(3-chloro-4-fluorophenyl)-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 22521581
N-(3-chloro-4-fluorophenyl)-5-methyl-2,3-dihydroindole-1-carboxamide
CID 162489929
1-N,4-N-bis(3-chloro-4-fluorophenyl)-2-[(3,3-difluoropiperidin-1-yl)methyl]-2,3-dihydroquinoxaline-1,4-dicarboxamide
CID 162489954
N-(3-chloro-4-fluorophenyl)piperidine-1-carboxamide
CID 108987923
N-(3-chloro-4-fluorophenyl)-2-(2,3-dihydroindol-1-yl)-2-oxoacetamide
CID 108530542
N-(3,4-difluorophenyl)-2,3-dihydroindole-1-carboxamide
CID 108991230
N-(3-chloro-4-fluorophenyl)-2-phenylacetamide
CID 871803
N-(3-chloro-4-fluorophenyl)-2-(2-piperidin-1-ylanilino)acetamide
CID 9100097
N-(3-chloro-4-fluorophenyl)-4-(3-chlorophenyl)piperazine-1-carboxamide
CID 108990187
2-(3-chloro-4-fluoroanilino)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 109004455
2-(2-chloro-6-fluorophenyl)-N-(3-chloro-4-fluorophenyl)acetamide
CID 9165979

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-chloro-2,4-difluorophenyl)acetyl]-N-(3-chloro-4-fluorophenyl)-2,3-dihydroquinoxaline-1-carboxamide?
The IUPAC name of 4-[2-(5-chloro-2,4-difluorophenyl)acetyl]-N-(3-chloro-4-fluorophenyl)-2,3-dihydroquinoxaline-1-carboxamide (CID 163759003) is 4-[2-(5-chloro-2,4-difluorophenyl)acetyl]-N-(3-chloro-4-fluorophenyl)-2,3-dihydroquinoxaline-1-carboxamide.
What is the SMILES notation for 4-[2-(5-chloro-2,4-difluorophenyl)acetyl]-N-(3-chloro-4-fluorophenyl)-2,3-dihydroquinoxaline-1-carboxamide?
The canonical SMILES for 4-[2-(5-chloro-2,4-difluorophenyl)acetyl]-N-(3-chloro-4-fluorophenyl)-2,3-dihydroquinoxaline-1-carboxamide is O=C(Cc1cc(Cl)c(F)cc1F)N1CCN(C(=O)Nc2ccc(F)c(Cl)c2)c2ccccc21.
What is the InChIKey of 4-[2-(5-chloro-2,4-difluorophenyl)acetyl]-N-(3-chloro-4-fluorophenyl)-2,3-dihydroquinoxaline-1-carboxamide?
The InChIKey is LWNYGHYQRDKWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2F3N3O2/c24-15-9-13(18(27)12-19(15)28)10-22(32)30-7-8-31(21-4-2-1-3-20(21)30)23(33)29-14-5-6-17(26)16(25)11-14/h1-6,9,11-12H,7-8,10H2,(H,29,33).
What are the key properties of 4-[2-(5-chloro-2,4-difluorophenyl)acetyl]-N-(3-chloro-4-fluorophenyl)-2,3-dihydroquinoxaline-1-carboxamide?
4-[2-(5-chloro-2,4-difluorophenyl)acetyl]-N-(3-chloro-4-fluorophenyl)-2,3-dihydroquinoxaline-1-carboxamide has a molecular weight of 494.30 g/mol, XLogP of 6.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-chloro-2,4-difluorophenyl)acetyl]-N-(3-chloro-4-fluorophenyl)-2,3-dihydroquinoxaline-1-carboxamide is sourced from PubChem (CID 163759003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).