1-(3-chloro-4-fluorophenyl)-3-(8-fluoro-2-piperidin-1-ylquinolin-6-yl)urea

C21H19ClF2N4O — CID 53110758

IUPAC1-(3-chloro-4-fluorophenyl)-3-(8-fluoro-2-piperidin-1-ylquinolin-6-yl)urea
SMILESO=C(Nc1ccc(F)c(Cl)c1)Nc1cc(F)c2nc(N3CCCCC3)ccc2c1
InChIInChI=1S/C21H19ClF2N4O/c22-16-11-14(5-6-17(16)23)25-21(29)26-15-10-13-4-7-19(27-20(13)18(24)12-15)28-8-2-1-3-9-28/h4-7,10-12H,1-3,8-9H2,(H2,25,26,29)
InChIKeyAXKTVNNGNBENHL-UHFFFAOYSA-N
MW416.86 g/mol
LogP5.80
Rot. Bonds3

About 1-(3-chloro-4-fluorophenyl)-3-(8-fluoro-2-piperidin-1-ylquinolin-6-yl)urea

1-(3-chloro-4-fluorophenyl)-3-(8-fluoro-2-piperidin-1-ylquinolin-6-yl)urea (PubChem CID 53110758) has the molecular formula C21H19ClF2N4O and a molecular weight of 416.86 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-(8-fluoro-2-piperidin-1-ylquinolin-6-yl)urea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-(8-fluoro-2-piperidin-1-ylquinolin-6-yl)urea
PubChem CID53110758
Molecular FormulaC21H19ClF2N4O
Molecular Weight416.86 g/mol
Exact Mass416.12
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-(8-fluoro-2-piperidin-1-ylquinolin-6-yl)urea
SMILESO=C(Nc1ccc(F)c(Cl)c1)Nc1cc(F)c2nc(N3CCCCC3)ccc2c1
InChIInChI=1S/C21H19ClF2N4O/c22-16-11-14(5-6-17(16)23)25-21(29)26-15-10-13-4-7-19(27-20(13)18(24)12-15)28-8-2-1-3-9-28/h4-7,10-12H,1-3,8-9H2,(H2,25,26,29)
InChIKeyAXKTVNNGNBENHL-UHFFFAOYSA-N
XLogP5.80
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.86
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chlorophenyl)-3-(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)urea
CID 53110693
1-(5-chloro-2-methoxyphenyl)-3-(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)urea
CID 53110700
1-(4-ethoxyphenyl)-3-(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)urea
CID 53110709
1-(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)-3-propylurea
CID 53110728
1-(3,4-dimethylphenyl)-3-(8-fluoro-2-morpholin-4-ylquinolin-6-yl)urea
CID 53110801
1-(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)-3-[(4-methylphenyl)methyl]urea
CID 53110725
ethyl (2S)-2-[(8-fluoro-2-piperidin-1-ylquinolin-6-yl)carbamoylamino]propanoate
CID 95086547
ethyl 2-[(8-fluoro-2-piperidin-1-ylquinolin-6-yl)carbamoylamino]propanoate
CID 53110797
N-(3-chloro-4-fluorophenyl)-6-pyrrolidin-1-ylpyridazine-3-carboxamide
CID 71778476
1-(3-bromophenyl)-3-(8-fluoro-2-morpholin-4-ylquinolin-6-yl)urea
CID 53043861
N-(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)-2-methylbenzamide
CID 50830209
N-(3-chloro-4-fluorophenyl)-2-methyl-6-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 109362807

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(8-fluoro-2-piperidin-1-ylquinolin-6-yl)urea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(8-fluoro-2-piperidin-1-ylquinolin-6-yl)urea (CID 53110758) is 1-(3-chloro-4-fluorophenyl)-3-(8-fluoro-2-piperidin-1-ylquinolin-6-yl)urea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-(8-fluoro-2-piperidin-1-ylquinolin-6-yl)urea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-(8-fluoro-2-piperidin-1-ylquinolin-6-yl)urea is O=C(Nc1ccc(F)c(Cl)c1)Nc1cc(F)c2nc(N3CCCCC3)ccc2c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-(8-fluoro-2-piperidin-1-ylquinolin-6-yl)urea?
The InChIKey is AXKTVNNGNBENHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF2N4O/c22-16-11-14(5-6-17(16)23)25-21(29)26-15-10-13-4-7-19(27-20(13)18(24)12-15)28-8-2-1-3-9-28/h4-7,10-12H,1-3,8-9H2,(H2,25,26,29).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-(8-fluoro-2-piperidin-1-ylquinolin-6-yl)urea?
1-(3-chloro-4-fluorophenyl)-3-(8-fluoro-2-piperidin-1-ylquinolin-6-yl)urea has a molecular weight of 416.86 g/mol, XLogP of 5.80, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-(8-fluoro-2-piperidin-1-ylquinolin-6-yl)urea is sourced from PubChem (CID 53110758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).