[4-(2,4-dichloroanilino)-6-fluoroquinolin-3-yl]-pyrrolidin-1-ylmethanone

C20H16Cl2FN3O — CID 53032705

IUPAC[4-(2,4-dichloroanilino)-6-fluoroquinolin-3-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cnc2ccc(F)cc2c1Nc1ccc(Cl)cc1Cl)N1CCCC1
InChIInChI=1S/C20H16Cl2FN3O/c21-12-3-5-18(16(22)9-12)25-19-14-10-13(23)4-6-17(14)24-11-15(19)20(27)26-7-1-2-8-26/h3-6,9-11H,1-2,7-8H2,(H,24,25)
InChIKeyAYBUICIBMQECCE-UHFFFAOYSA-N
MW404.27 g/mol
LogP5.66
Rot. Bonds3

About [4-(2,4-dichloroanilino)-6-fluoroquinolin-3-yl]-pyrrolidin-1-ylmethanone

[4-(2,4-dichloroanilino)-6-fluoroquinolin-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 53032705) has the molecular formula C20H16Cl2FN3O and a molecular weight of 404.27 g/mol. Its IUPAC name is [4-(2,4-dichloroanilino)-6-fluoroquinolin-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-(2,4-dichloroanilino)-6-fluoroquinolin-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID53032705
Molecular FormulaC20H16Cl2FN3O
Molecular Weight404.27 g/mol
Exact Mass403.07
IUPAC Name[4-(2,4-dichloroanilino)-6-fluoroquinolin-3-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cnc2ccc(F)cc2c1Nc1ccc(Cl)cc1Cl)N1CCCC1
InChIInChI=1S/C20H16Cl2FN3O/c21-12-3-5-18(16(22)9-12)25-19-14-10-13(23)4-6-17(14)24-11-15(19)20(27)26-7-1-2-8-26/h3-6,9-11H,1-2,7-8H2,(H,24,25)
InChIKeyAYBUICIBMQECCE-UHFFFAOYSA-N
XLogP5.66
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.27
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(2-chloro-4-methylanilino)-6-fluoroquinolin-3-yl]-morpholin-4-ylmethanone
CID 53001687
[4-[(3-chloro-4-fluorophenyl)methylamino]-6-fluoroquinolin-3-yl]-pyrrolidin-1-ylmethanone
CID 53333912
[6-chloro-4-(5-chloro-2,4-dimethoxyanilino)quinolin-3-yl]-pyrrolidin-1-ylmethanone
CID 53001764
[4-(4-bromoanilino)-6-chloroquinolin-3-yl]-pyrrolidin-1-ylmethanone
CID 53001765
[6-fluoro-4-(3-methoxyanilino)quinolin-3-yl]-piperidin-1-ylmethanone
CID 53001502
[6-chloro-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]-pyrrolidin-1-ylmethanone
CID 53032710
[4-(2-ethylanilino)-6-fluoroquinolin-3-yl]-morpholin-4-ylmethanone
CID 53001536
(4-chloro-6-fluoroquinolin-3-yl)-morpholin-4-ylmethanone
CID 83290736
[6-fluoro-4-(3-fluoroanilino)quinolin-3-yl]-thiomorpholin-4-ylmethanone
CID 53001564
[6-chloro-4-(3,4-dichloroanilino)quinolin-3-yl]-thiomorpholin-4-ylmethanone
CID 53052673
[6-fluoro-4-[(4-methylphenyl)methylamino]quinolin-3-yl]-piperidin-1-ylmethanone
CID 53333974
[6-chloro-4-[(4-ethylphenyl)methylamino]quinolin-3-yl]-piperidin-1-ylmethanone
CID 71825088

Frequently Asked Questions

What is the IUPAC name of [4-(2,4-dichloroanilino)-6-fluoroquinolin-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-(2,4-dichloroanilino)-6-fluoroquinolin-3-yl]-pyrrolidin-1-ylmethanone (CID 53032705) is [4-(2,4-dichloroanilino)-6-fluoroquinolin-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-(2,4-dichloroanilino)-6-fluoroquinolin-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-(2,4-dichloroanilino)-6-fluoroquinolin-3-yl]-pyrrolidin-1-ylmethanone is O=C(c1cnc2ccc(F)cc2c1Nc1ccc(Cl)cc1Cl)N1CCCC1.
What is the InChIKey of [4-(2,4-dichloroanilino)-6-fluoroquinolin-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is AYBUICIBMQECCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2FN3O/c21-12-3-5-18(16(22)9-12)25-19-14-10-13(23)4-6-17(14)24-11-15(19)20(27)26-7-1-2-8-26/h3-6,9-11H,1-2,7-8H2,(H,24,25).
What are the key properties of [4-(2,4-dichloroanilino)-6-fluoroquinolin-3-yl]-pyrrolidin-1-ylmethanone?
[4-(2,4-dichloroanilino)-6-fluoroquinolin-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 404.27 g/mol, XLogP of 5.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,4-dichloroanilino)-6-fluoroquinolin-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 53032705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).