2-chloro-N-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]quinoline-4-carboxamide

C22H17ClF3N3O2 — CID 166031165

IUPAC2-chloro-N-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]quinoline-4-carboxamide
SMILESO=C(NC1CC(=O)N(Cc2ccccc2C(F)(F)F)C1)c1cc(Cl)nc2ccccc12
InChIInChI=1S/C22H17ClF3N3O2/c23-19-10-16(15-6-2-4-8-18(15)28-19)21(31)27-14-9-20(30)29(12-14)11-13-5-1-3-7-17(13)22(24,25)26/h1-8,10,14H,9,11-12H2,(H,27,31)
InChIKeyQAKLRUKIJCMGDQ-UHFFFAOYSA-N
MW447.84 g/mol
LogP4.44
Rot. Bonds4

About 2-chloro-N-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]quinoline-4-carboxamide

2-chloro-N-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]quinoline-4-carboxamide (PubChem CID 166031165) has the molecular formula C22H17ClF3N3O2 and a molecular weight of 447.84 g/mol. Its IUPAC name is 2-chloro-N-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]quinoline-4-carboxamide
PubChem CID166031165
Molecular FormulaC22H17ClF3N3O2
Molecular Weight447.84 g/mol
Exact Mass447.10
IUPAC Name2-chloro-N-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]quinoline-4-carboxamide
SMILESO=C(NC1CC(=O)N(Cc2ccccc2C(F)(F)F)C1)c1cc(Cl)nc2ccccc12
InChIInChI=1S/C22H17ClF3N3O2/c23-19-10-16(15-6-2-4-8-18(15)28-19)21(31)27-14-9-20(30)29(12-14)11-13-5-1-3-7-17(13)22(24,25)26/h1-8,10,14H,9,11-12H2,(H,27,31)
InChIKeyQAKLRUKIJCMGDQ-UHFFFAOYSA-N
XLogP4.44
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.84
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2,6-dichloro-N-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]pyridine-3-carboxamide
CID 166031123
2-hydroxy-N-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]benzamide
CID 166031134
2-amino-5-fluoro-N-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]benzamide
CID 166031132
4-methyl-N-[(3R)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]pyridine-3-carboxamide
CID 95715611
2-methyl-N-[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]furan-3-carboxamide
CID 42147175
2-hydroxy-N-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]acetamide
CID 56913627
5-methyl-N-[(3R)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1H-imidazole-4-carboxamide
CID 95711175
N-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide
CID 56908965
1-[(3R)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-3-propylurea
CID 42567517
1-tert-butyl-3-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]urea
CID 45238724
4-methyl-N-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1,3-thiazole-5-carboxamide
CID 45223682
1-oxido-N-[(3R)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]pyridin-1-ium-3-carboxamide
CID 26329229

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]quinoline-4-carboxamide?
The IUPAC name of 2-chloro-N-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]quinoline-4-carboxamide (CID 166031165) is 2-chloro-N-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]quinoline-4-carboxamide.
What is the SMILES notation for 2-chloro-N-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]quinoline-4-carboxamide?
The canonical SMILES for 2-chloro-N-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]quinoline-4-carboxamide is O=C(NC1CC(=O)N(Cc2ccccc2C(F)(F)F)C1)c1cc(Cl)nc2ccccc12.
What is the InChIKey of 2-chloro-N-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]quinoline-4-carboxamide?
The InChIKey is QAKLRUKIJCMGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N3O2/c23-19-10-16(15-6-2-4-8-18(15)28-19)21(31)27-14-9-20(30)29(12-14)11-13-5-1-3-7-17(13)22(24,25)26/h1-8,10,14H,9,11-12H2,(H,27,31).
What are the key properties of 2-chloro-N-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]quinoline-4-carboxamide?
2-chloro-N-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]quinoline-4-carboxamide has a molecular weight of 447.84 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]quinoline-4-carboxamide is sourced from PubChem (CID 166031165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).