3-ethyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one

C23H22F3N5O — CID 154362788

IUPAC3-ethyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one
SMILESCCn1c(=O)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c2c3ccccc3ncc21
InChIInChI=1S/C23H22F3N5O/c1-2-30-20-14-28-18-6-4-3-5-16(18)21(20)31(22(30)32)15-7-8-19(17(13-15)23(24,25)26)29-11-9-27-10-12-29/h3-8,13-14,27H,2,9-12H2,1H3
InChIKeyHTKIIHQFDCWKMW-UHFFFAOYSA-N
MW441.46 g/mol
LogP3.79
Rot. Bonds3

About 3-ethyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one

3-ethyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one (PubChem CID 154362788) has the molecular formula C23H22F3N5O and a molecular weight of 441.46 g/mol. Its IUPAC name is 3-ethyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one.

Molecular Properties

Compound Name3-ethyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one
PubChem CID154362788
Molecular FormulaC23H22F3N5O
Molecular Weight441.46 g/mol
Exact Mass441.18
IUPAC Name3-ethyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one
SMILESCCn1c(=O)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c2c3ccccc3ncc21
InChIInChI=1S/C23H22F3N5O/c1-2-30-20-14-28-18-6-4-3-5-16(18)21(20)31(22(30)32)15-7-8-19(17(13-15)23(24,25)26)29-11-9-27-10-12-29/h3-8,13-14,27H,2,9-12H2,1H3
InChIKeyHTKIIHQFDCWKMW-UHFFFAOYSA-N
XLogP3.79
TPSA55.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

but-2-enedioic acid;3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-8-pyrimidin-5-ylimidazo[4,5-c]quinolin-2-one
CID 66870065
but-2-enedioic acid;8-(2-methoxypyrimidin-5-yl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one
CID 66870126
8-[(2E,4E)-5-methoxy-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one
CID 166707898
8-(6-methoxy-3-pyridinyl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one;(Z)-4-oxopent-2-enoic acid
CID 158439608
9-(3,4-dihydropyridin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
CID 123619906
3-methyl-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylpyrimido[5,4-c]quinoline-2,4-dione
CID 46191628
N-[5-[9-oxo-10-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrido[3,2-h][1,5]naphthyridin-2-yl]-2-pyridinyl]acetamide
CID 71112973
2-(6-methylsulfonyl-3-pyridinyl)-10-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrido[3,2-c][1,5]naphthyridin-9-one
CID 71479386
1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-[1,3]oxazino[5,4-c]quinoline-2,4-dione
CID 46191574
4-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-methyl-3-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazol-2-one
CID 51036135
1-[4-(4-but-1-en-2-ylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-3-methyl-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one
CID 123295892
1-[4-methyl-2-(trifluoromethyl)phenyl]piperazine
CID 21363835

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one?
The IUPAC name of 3-ethyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one (CID 154362788) is 3-ethyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one.
What is the SMILES notation for 3-ethyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one?
The canonical SMILES for 3-ethyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one is CCn1c(=O)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c2c3ccccc3ncc21.
What is the InChIKey of 3-ethyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one?
The InChIKey is HTKIIHQFDCWKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O/c1-2-30-20-14-28-18-6-4-3-5-16(18)21(20)31(22(30)32)15-7-8-19(17(13-15)23(24,25)26)29-11-9-27-10-12-29/h3-8,13-14,27H,2,9-12H2,1H3.
What are the key properties of 3-ethyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one?
3-ethyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one has a molecular weight of 441.46 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one is sourced from PubChem (CID 154362788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).