4-(4-acetylpiperazin-1-yl)-3-[(3-chlorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid

C22H21ClF3N3O6 — CID 146053893

IUPAC4-(4-acetylpiperazin-1-yl)-3-[(3-chlorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCN(c2ccc(C(=O)O)cc2NC(=O)c2cccc(Cl)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H20ClN3O4.C2HF3O2/c1-13(25)23-7-9-24(10-8-23)18-6-5-15(20(27)28)12-17(18)22-19(26)14-3-2-4-16(21)11-14;3-2(4,5)1(6)7/h2-6,11-12H,7-10H2,1H3,(H,22,26)(H,27,28);(H,6,7)
InChIKeyABOGGTUWUUNSFF-UHFFFAOYSA-N
MW515.87 g/mol
LogP3.59
Rot. Bonds4

About 4-(4-acetylpiperazin-1-yl)-3-[(3-chlorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid

4-(4-acetylpiperazin-1-yl)-3-[(3-chlorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146053893) has the molecular formula C22H21ClF3N3O6 and a molecular weight of 515.87 g/mol. Its IUPAC name is 4-(4-acetylpiperazin-1-yl)-3-[(3-chlorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(4-acetylpiperazin-1-yl)-3-[(3-chlorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID146053893
Molecular FormulaC22H21ClF3N3O6
Molecular Weight515.87 g/mol
Exact Mass515.11
IUPAC Name4-(4-acetylpiperazin-1-yl)-3-[(3-chlorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCN(c2ccc(C(=O)O)cc2NC(=O)c2cccc(Cl)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H20ClN3O4.C2HF3O2/c1-13(25)23-7-9-24(10-8-23)18-6-5-15(20(27)28)12-17(18)22-19(26)14-3-2-4-16(21)11-14;3-2(4,5)1(6)7/h2-6,11-12H,7-10H2,1H3,(H,22,26)(H,27,28);(H,6,7)
InChIKeyABOGGTUWUUNSFF-UHFFFAOYSA-N
XLogP3.59
TPSA127.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.87
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-(4-acetylpiperazin-1-yl)-3-[(3-chlorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

3-[(3-chlorobenzoyl)amino]-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid
CID 46285407
4-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(3-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146053855
3-[(4-chlorobenzoyl)amino]-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146053815
3-chloro-N-(5-chloro-2-morpholin-4-ylphenyl)benzamide
CID 5096755
3-chloro-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide
CID 17358559
N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-fluorobenzamide
CID 17066085
methyl 4-(4-benzoylpiperazin-1-yl)-3-[(3-chlorobenzoyl)carbamothioylamino]benzoate
CID 17091871
4-[2-[(3-chlorobenzoyl)amino]-4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)phenyl]-N-ethyl-1,4-diazepane-1-carboxamide
CID 15605139
4-[2-[(3-chlorobenzoyl)amino]-4-[(2-phenylcyclopropyl)carbamoyl]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide
CID 15604936
N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-methylbenzamide
CID 17066106
2-(4-acetylpiperazin-1-yl)-5-[(3-chlorobenzoyl)amino]pyridine-3-carboxylic acid
CID 53094502
N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-iodobenzamide
CID 2976682

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylpiperazin-1-yl)-3-[(3-chlorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(4-acetylpiperazin-1-yl)-3-[(3-chlorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid (CID 146053893) is 4-(4-acetylpiperazin-1-yl)-3-[(3-chlorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(4-acetylpiperazin-1-yl)-3-[(3-chlorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(4-acetylpiperazin-1-yl)-3-[(3-chlorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid is CC(=O)N1CCN(c2ccc(C(=O)O)cc2NC(=O)c2cccc(Cl)c2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(4-acetylpiperazin-1-yl)-3-[(3-chlorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is ABOGGTUWUUNSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O4.C2HF3O2/c1-13(25)23-7-9-24(10-8-23)18-6-5-15(20(27)28)12-17(18)22-19(26)14-3-2-4-16(21)11-14;3-2(4,5)1(6)7/h2-6,11-12H,7-10H2,1H3,(H,22,26)(H,27,28);(H,6,7).
What are the key properties of 4-(4-acetylpiperazin-1-yl)-3-[(3-chlorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid?
4-(4-acetylpiperazin-1-yl)-3-[(3-chlorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 515.87 g/mol, XLogP of 3.59, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylpiperazin-1-yl)-3-[(3-chlorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146053893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).