[6-chloro-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]-pyrrolidin-1-ylmethanone

C21H17ClF3N3O — CID 53032710

IUPAC[6-chloro-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cnc2ccc(Cl)cc2c1Nc1cccc(C(F)(F)F)c1)N1CCCC1
InChIInChI=1S/C21H17ClF3N3O/c22-14-6-7-18-16(11-14)19(17(12-26-18)20(29)28-8-1-2-9-28)27-15-5-3-4-13(10-15)21(23,24)25/h3-7,10-12H,1-2,8-9H2,(H,26,27)
InChIKeyKJMSBKUGILDYCS-UHFFFAOYSA-N
MW419.83 g/mol
LogP5.89
Rot. Bonds3

About [6-chloro-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]-pyrrolidin-1-ylmethanone

[6-chloro-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 53032710) has the molecular formula C21H17ClF3N3O and a molecular weight of 419.83 g/mol. Its IUPAC name is [6-chloro-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[6-chloro-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID53032710
Molecular FormulaC21H17ClF3N3O
Molecular Weight419.83 g/mol
Exact Mass419.10
IUPAC Name[6-chloro-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cnc2ccc(Cl)cc2c1Nc1cccc(C(F)(F)F)c1)N1CCCC1
InChIInChI=1S/C21H17ClF3N3O/c22-14-6-7-18-16(11-14)19(17(12-26-18)20(29)28-8-1-2-9-28)27-15-5-3-4-13(10-15)21(23,24)25/h3-7,10-12H,1-2,8-9H2,(H,26,27)
InChIKeyKJMSBKUGILDYCS-UHFFFAOYSA-N
XLogP5.89
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.83
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [6-chloro-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [6-chloro-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]-pyrrolidin-1-ylmethanone (CID 53032710) is [6-chloro-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [6-chloro-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [6-chloro-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]-pyrrolidin-1-ylmethanone is O=C(c1cnc2ccc(Cl)cc2c1Nc1cccc(C(F)(F)F)c1)N1CCCC1.
What is the InChIKey of [6-chloro-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is KJMSBKUGILDYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N3O/c22-14-6-7-18-16(11-14)19(17(12-26-18)20(29)28-8-1-2-9-28)27-15-5-3-4-13(10-15)21(23,24)25/h3-7,10-12H,1-2,8-9H2,(H,26,27).
What are the key properties of [6-chloro-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]-pyrrolidin-1-ylmethanone?
[6-chloro-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 419.83 g/mol, XLogP of 5.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 53032710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).