2,2,2-trichloro-N-[[2-[2-(methylamino)-5-[[(2,2,2-trichloroacetyl)amino]methyl]benzoyl]-4-oxo-1H-quinolin-6-yl]methyl]acetamide

C23H18Cl6N4O4 — CID 143521325

IUPAC2,2,2-trichloro-N-[[2-[2-(methylamino)-5-[[(2,2,2-trichloroacetyl)amino]methyl]benzoyl]-4-oxo-1H-quinolin-6-yl]methyl]acetamide
SMILESCNc1ccc(CNC(=O)C(Cl)(Cl)Cl)cc1C(=O)c1cc(=O)c2cc(CNC(=O)C(Cl)(Cl)Cl)ccc2[nH]1
InChIInChI=1S/C23H18Cl6N4O4/c1-30-15-4-2-12(10-32-21(37)23(27,28)29)7-14(15)19(35)17-8-18(34)13-6-11(3-5-16(13)33-17)9-31-20(36)22(24,25)26/h2-8,30H,9-10H2,1H3,(H,31,36)(H,32,37)(H,33,34)
InChIKeyDCAGNUHTNKFZOK-UHFFFAOYSA-N
MW627.14 g/mol
LogP4.77
Rot. Bonds7

About 2,2,2-trichloro-N-[[2-[2-(methylamino)-5-[[(2,2,2-trichloroacetyl)amino]methyl]benzoyl]-4-oxo-1H-quinolin-6-yl]methyl]acetamide

2,2,2-trichloro-N-[[2-[2-(methylamino)-5-[[(2,2,2-trichloroacetyl)amino]methyl]benzoyl]-4-oxo-1H-quinolin-6-yl]methyl]acetamide (PubChem CID 143521325) has the molecular formula C23H18Cl6N4O4 and a molecular weight of 627.14 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[[2-[2-(methylamino)-5-[[(2,2,2-trichloroacetyl)amino]methyl]benzoyl]-4-oxo-1H-quinolin-6-yl]methyl]acetamide.

Molecular Properties

Compound Name2,2,2-trichloro-N-[[2-[2-(methylamino)-5-[[(2,2,2-trichloroacetyl)amino]methyl]benzoyl]-4-oxo-1H-quinolin-6-yl]methyl]acetamide
PubChem CID143521325
Molecular FormulaC23H18Cl6N4O4
Molecular Weight627.14 g/mol
Exact Mass623.95
IUPAC Name2,2,2-trichloro-N-[[2-[2-(methylamino)-5-[[(2,2,2-trichloroacetyl)amino]methyl]benzoyl]-4-oxo-1H-quinolin-6-yl]methyl]acetamide
SMILESCNc1ccc(CNC(=O)C(Cl)(Cl)Cl)cc1C(=O)c1cc(=O)c2cc(CNC(=O)C(Cl)(Cl)Cl)ccc2[nH]1
InChIInChI=1S/C23H18Cl6N4O4/c1-30-15-4-2-12(10-32-21(37)23(27,28)29)7-14(15)19(35)17-8-18(34)13-6-11(3-5-16(13)33-17)9-31-20(36)22(24,25)26/h2-8,30H,9-10H2,1H3,(H,31,36)(H,32,37)(H,33,34)
InChIKeyDCAGNUHTNKFZOK-UHFFFAOYSA-N
XLogP4.77
TPSA120.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.14
LogP ≤ 54.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-N-[[2-[2-(methylamino)-5-[[(2,2,2-trichloroacetyl)amino]methyl]benzoyl]-4-oxo-1H-quinolin-6-yl]methyl]acetamide?
The IUPAC name of 2,2,2-trichloro-N-[[2-[2-(methylamino)-5-[[(2,2,2-trichloroacetyl)amino]methyl]benzoyl]-4-oxo-1H-quinolin-6-yl]methyl]acetamide (CID 143521325) is 2,2,2-trichloro-N-[[2-[2-(methylamino)-5-[[(2,2,2-trichloroacetyl)amino]methyl]benzoyl]-4-oxo-1H-quinolin-6-yl]methyl]acetamide.
What is the SMILES notation for 2,2,2-trichloro-N-[[2-[2-(methylamino)-5-[[(2,2,2-trichloroacetyl)amino]methyl]benzoyl]-4-oxo-1H-quinolin-6-yl]methyl]acetamide?
The canonical SMILES for 2,2,2-trichloro-N-[[2-[2-(methylamino)-5-[[(2,2,2-trichloroacetyl)amino]methyl]benzoyl]-4-oxo-1H-quinolin-6-yl]methyl]acetamide is CNc1ccc(CNC(=O)C(Cl)(Cl)Cl)cc1C(=O)c1cc(=O)c2cc(CNC(=O)C(Cl)(Cl)Cl)ccc2[nH]1.
What is the InChIKey of 2,2,2-trichloro-N-[[2-[2-(methylamino)-5-[[(2,2,2-trichloroacetyl)amino]methyl]benzoyl]-4-oxo-1H-quinolin-6-yl]methyl]acetamide?
The InChIKey is DCAGNUHTNKFZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl6N4O4/c1-30-15-4-2-12(10-32-21(37)23(27,28)29)7-14(15)19(35)17-8-18(34)13-6-11(3-5-16(13)33-17)9-31-20(36)22(24,25)26/h2-8,30H,9-10H2,1H3,(H,31,36)(H,32,37)(H,33,34).
What are the key properties of 2,2,2-trichloro-N-[[2-[2-(methylamino)-5-[[(2,2,2-trichloroacetyl)amino]methyl]benzoyl]-4-oxo-1H-quinolin-6-yl]methyl]acetamide?
2,2,2-trichloro-N-[[2-[2-(methylamino)-5-[[(2,2,2-trichloroacetyl)amino]methyl]benzoyl]-4-oxo-1H-quinolin-6-yl]methyl]acetamide has a molecular weight of 627.14 g/mol, XLogP of 4.77, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-N-[[2-[2-(methylamino)-5-[[(2,2,2-trichloroacetyl)amino]methyl]benzoyl]-4-oxo-1H-quinolin-6-yl]methyl]acetamide is sourced from PubChem (CID 143521325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).