[4-[(3-chloro-4-fluorophenyl)methylamino]-6-fluoroquinolin-3-yl]-pyrrolidin-1-ylmethanone

C21H18ClF2N3O — CID 53333912

IUPAC[4-[(3-chloro-4-fluorophenyl)methylamino]-6-fluoroquinolin-3-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cnc2ccc(F)cc2c1NCc1ccc(F)c(Cl)c1)N1CCCC1
InChIInChI=1S/C21H18ClF2N3O/c22-17-9-13(3-5-18(17)24)11-26-20-15-10-14(23)4-6-19(15)25-12-16(20)21(28)27-7-1-2-8-27/h3-6,9-10,12H,1-2,7-8,11H2,(H,25,26)
InChIKeyDHFHQTKXDOPKMB-UHFFFAOYSA-N
MW401.84 g/mol
LogP5.01
Rot. Bonds4

About [4-[(3-chloro-4-fluorophenyl)methylamino]-6-fluoroquinolin-3-yl]-pyrrolidin-1-ylmethanone

[4-[(3-chloro-4-fluorophenyl)methylamino]-6-fluoroquinolin-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 53333912) has the molecular formula C21H18ClF2N3O and a molecular weight of 401.84 g/mol. Its IUPAC name is [4-[(3-chloro-4-fluorophenyl)methylamino]-6-fluoroquinolin-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[(3-chloro-4-fluorophenyl)methylamino]-6-fluoroquinolin-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID53333912
Molecular FormulaC21H18ClF2N3O
Molecular Weight401.84 g/mol
Exact Mass401.11
IUPAC Name[4-[(3-chloro-4-fluorophenyl)methylamino]-6-fluoroquinolin-3-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cnc2ccc(F)cc2c1NCc1ccc(F)c(Cl)c1)N1CCCC1
InChIInChI=1S/C21H18ClF2N3O/c22-17-9-13(3-5-18(17)24)11-26-20-15-10-14(23)4-6-19(15)25-12-16(20)21(28)27-7-1-2-8-27/h3-6,9-10,12H,1-2,7-8,11H2,(H,25,26)
InChIKeyDHFHQTKXDOPKMB-UHFFFAOYSA-N
XLogP5.01
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.84
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[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
[4-(1,3-benzodioxol-5-ylmethylamino)-6-fluoroquinolin-3-yl]-piperidin-1-ylmethanone
CID 53333981
[4-[(3-ethoxy-4-methoxyphenyl)methylamino]-6-fluoroquinolin-3-yl]-pyrrolidin-1-ylmethanone
CID 53333929
[4-(2,4-dichloroanilino)-6-fluoroquinolin-3-yl]-pyrrolidin-1-ylmethanone
CID 53032705
[4-[(3-bromophenyl)methylamino]-6-fluoroquinolin-3-yl]-thiomorpholin-4-ylmethanone
CID 71825043
[4-[(2-ethoxyphenyl)methylamino]-6-fluoroquinolin-3-yl]-pyrrolidin-1-ylmethanone
CID 53333897
[6-chloro-4-[(3,4-dimethoxyphenyl)methylamino]quinolin-3-yl]-morpholin-4-ylmethanone
CID 53333943
[6-chloro-4-[(3-methylphenyl)methylamino]quinolin-3-yl]-morpholin-4-ylmethanone
CID 53333971
[4-[(4-chlorophenyl)methylamino]quinolin-3-yl]-morpholin-4-ylmethanone
CID 53001489
(4-chloro-6-fluoroquinolin-3-yl)-morpholin-4-ylmethanone
CID 83290736
[6-chloro-4-[(3-ethoxyphenyl)methylamino]quinolin-3-yl]-morpholin-4-ylmethanone
CID 53333938

Frequently Asked Questions

What is the IUPAC name of [4-[(3-chloro-4-fluorophenyl)methylamino]-6-fluoroquinolin-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[(3-chloro-4-fluorophenyl)methylamino]-6-fluoroquinolin-3-yl]-pyrrolidin-1-ylmethanone (CID 53333912) is [4-[(3-chloro-4-fluorophenyl)methylamino]-6-fluoroquinolin-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[(3-chloro-4-fluorophenyl)methylamino]-6-fluoroquinolin-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[(3-chloro-4-fluorophenyl)methylamino]-6-fluoroquinolin-3-yl]-pyrrolidin-1-ylmethanone is O=C(c1cnc2ccc(F)cc2c1NCc1ccc(F)c(Cl)c1)N1CCCC1.
What is the InChIKey of [4-[(3-chloro-4-fluorophenyl)methylamino]-6-fluoroquinolin-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is DHFHQTKXDOPKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF2N3O/c22-17-9-13(3-5-18(17)24)11-26-20-15-10-14(23)4-6-19(15)25-12-16(20)21(28)27-7-1-2-8-27/h3-6,9-10,12H,1-2,7-8,11H2,(H,25,26).
What are the key properties of [4-[(3-chloro-4-fluorophenyl)methylamino]-6-fluoroquinolin-3-yl]-pyrrolidin-1-ylmethanone?
[4-[(3-chloro-4-fluorophenyl)methylamino]-6-fluoroquinolin-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 401.84 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-chloro-4-fluorophenyl)methylamino]-6-fluoroquinolin-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 53333912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).