4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-(2,2,2-trifluoroethyl)quinolin-2-one

C24H23ClF3N3O3 — CID 22347992

IUPAC4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-(2,2,2-trifluoroethyl)quinolin-2-one
SMILESO=c1cc(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc2n1CC(F)(F)F
InChIInChI=1S/C24H23ClF3N3O3/c25-16-2-3-20-18(10-16)19(11-23(32)31(20)13-24(26,27)28)29-17-5-7-30(8-6-17)12-15-1-4-21-22(9-15)34-14-33-21/h1-4,9-11,17,29H,5-8,12-14H2
InChIKeyCCEQXPMFLPDFOL-UHFFFAOYSA-N
MW493.91 g/mol
LogP5.02
Rot. Bonds5

About 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-(2,2,2-trifluoroethyl)quinolin-2-one

4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-(2,2,2-trifluoroethyl)quinolin-2-one (PubChem CID 22347992) has the molecular formula C24H23ClF3N3O3 and a molecular weight of 493.91 g/mol. Its IUPAC name is 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-(2,2,2-trifluoroethyl)quinolin-2-one.

Molecular Properties

Compound Name4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-(2,2,2-trifluoroethyl)quinolin-2-one
PubChem CID22347992
Molecular FormulaC24H23ClF3N3O3
Molecular Weight493.91 g/mol
Exact Mass493.14
IUPAC Name4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-(2,2,2-trifluoroethyl)quinolin-2-one
SMILESO=c1cc(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc2n1CC(F)(F)F
InChIInChI=1S/C24H23ClF3N3O3/c25-16-2-3-20-18(10-16)19(11-23(32)31(20)13-24(26,27)28)29-17-5-7-30(8-6-17)12-15-1-4-21-22(9-15)34-14-33-21/h1-4,9-11,17,29H,5-8,12-14H2
InChIKeyCCEQXPMFLPDFOL-UHFFFAOYSA-N
XLogP5.02
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.91
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-(2,2,2-trifluoroethyl)quinolin-2-one?
The IUPAC name of 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-(2,2,2-trifluoroethyl)quinolin-2-one (CID 22347992) is 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-(2,2,2-trifluoroethyl)quinolin-2-one.
What is the SMILES notation for 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-(2,2,2-trifluoroethyl)quinolin-2-one?
The canonical SMILES for 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-(2,2,2-trifluoroethyl)quinolin-2-one is O=c1cc(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc2n1CC(F)(F)F.
What is the InChIKey of 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-(2,2,2-trifluoroethyl)quinolin-2-one?
The InChIKey is CCEQXPMFLPDFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF3N3O3/c25-16-2-3-20-18(10-16)19(11-23(32)31(20)13-24(26,27)28)29-17-5-7-30(8-6-17)12-15-1-4-21-22(9-15)34-14-33-21/h1-4,9-11,17,29H,5-8,12-14H2.
What are the key properties of 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-(2,2,2-trifluoroethyl)quinolin-2-one?
4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-(2,2,2-trifluoroethyl)quinolin-2-one has a molecular weight of 493.91 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-(2,2,2-trifluoroethyl)quinolin-2-one is sourced from PubChem (CID 22347992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).