6-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-7-chloroquinoline-5,8-dione

C22H18ClF3N4O3 — CID 155690302

IUPAC6-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-7-chloroquinoline-5,8-dione
SMILESCC(=O)N1CCN(c2ccc(NC3=C(Cl)C(=O)c4ncccc4C3=O)cc2C(F)(F)F)CC1
InChIInChI=1S/C22H18ClF3N4O3/c1-12(31)29-7-9-30(10-8-29)16-5-4-13(11-15(16)22(24,25)26)28-19-17(23)21(33)18-14(20(19)32)3-2-6-27-18/h2-6,11,28H,7-10H2,1H3
InChIKeyZBIIMYXODUJDBO-UHFFFAOYSA-N
MW478.86 g/mol
LogP3.71
Rot. Bonds3

About 6-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-7-chloroquinoline-5,8-dione

6-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-7-chloroquinoline-5,8-dione (PubChem CID 155690302) has the molecular formula C22H18ClF3N4O3 and a molecular weight of 478.86 g/mol. Its IUPAC name is 6-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-7-chloroquinoline-5,8-dione.

Molecular Properties

Compound Name6-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-7-chloroquinoline-5,8-dione
PubChem CID155690302
Molecular FormulaC22H18ClF3N4O3
Molecular Weight478.86 g/mol
Exact Mass478.10
IUPAC Name6-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-7-chloroquinoline-5,8-dione
SMILESCC(=O)N1CCN(c2ccc(NC3=C(Cl)C(=O)c4ncccc4C3=O)cc2C(F)(F)F)CC1
InChIInChI=1S/C22H18ClF3N4O3/c1-12(31)29-7-9-30(10-8-29)16-5-4-13(11-15(16)22(24,25)26)28-19-17(23)21(33)18-14(20(19)32)3-2-6-27-18/h2-6,11,28H,7-10H2,1H3
InChIKeyZBIIMYXODUJDBO-UHFFFAOYSA-N
XLogP3.71
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.86
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168544109
4-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]piperidine-2,6-dione
CID 167463319
7-chloro-6-(2,4-dichloroanilino)quinoline-5,8-dione
CID 71346097
tert-butyl 4-[4-[[6-chloro-3-(hydroxymethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 58525018
tert-butyl 4-[4-chloro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 113080122
7-chloro-6-[[2,3,6-trifluoro-4-(4-methylpiperazin-1-yl)phenyl]methyl]quinoline-5,8-dione
CID 165046397
tert-butyl 4-[4-(2-phenylethylamino)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 167174425
1-[4-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-fluorophenyl]piperazin-1-yl]ethanone
CID 166477852
5-chloro-6-ethyl-3-[4-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrazine-2-carboxamide
CID 88572016
[4-[4-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-cyclopropylmethanone
CID 113080094
2-[4-chloro-3-(trifluoromethyl)anilino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 109004830
2-[2-(4-acetylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 168519165

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-7-chloroquinoline-5,8-dione?
The IUPAC name of 6-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-7-chloroquinoline-5,8-dione (CID 155690302) is 6-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-7-chloroquinoline-5,8-dione.
What is the SMILES notation for 6-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-7-chloroquinoline-5,8-dione?
The canonical SMILES for 6-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-7-chloroquinoline-5,8-dione is CC(=O)N1CCN(c2ccc(NC3=C(Cl)C(=O)c4ncccc4C3=O)cc2C(F)(F)F)CC1.
What is the InChIKey of 6-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-7-chloroquinoline-5,8-dione?
The InChIKey is ZBIIMYXODUJDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N4O3/c1-12(31)29-7-9-30(10-8-29)16-5-4-13(11-15(16)22(24,25)26)28-19-17(23)21(33)18-14(20(19)32)3-2-6-27-18/h2-6,11,28H,7-10H2,1H3.
What are the key properties of 6-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-7-chloroquinoline-5,8-dione?
6-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-7-chloroquinoline-5,8-dione has a molecular weight of 478.86 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-7-chloroquinoline-5,8-dione is sourced from PubChem (CID 155690302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).