2,6-dichloro-N-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]pyridine-3-carboxamide

C18H14Cl2F3N3O2 — CID 166031123

IUPAC2,6-dichloro-N-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]pyridine-3-carboxamide
SMILESO=C(NC1CC(=O)N(Cc2ccccc2C(F)(F)F)C1)c1ccc(Cl)nc1Cl
InChIInChI=1S/C18H14Cl2F3N3O2/c19-14-6-5-12(16(20)25-14)17(28)24-11-7-15(27)26(9-11)8-10-3-1-2-4-13(10)18(21,22)23/h1-6,11H,7-9H2,(H,24,28)
InChIKeyKFVZEWIPRYYNIC-UHFFFAOYSA-N
MW432.23 g/mol
LogP3.94
Rot. Bonds4

About 2,6-dichloro-N-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]pyridine-3-carboxamide

2,6-dichloro-N-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]pyridine-3-carboxamide (PubChem CID 166031123) has the molecular formula C18H14Cl2F3N3O2 and a molecular weight of 432.23 g/mol. Its IUPAC name is 2,6-dichloro-N-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2,6-dichloro-N-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]pyridine-3-carboxamide
PubChem CID166031123
Molecular FormulaC18H14Cl2F3N3O2
Molecular Weight432.23 g/mol
Exact Mass431.04
IUPAC Name2,6-dichloro-N-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]pyridine-3-carboxamide
SMILESO=C(NC1CC(=O)N(Cc2ccccc2C(F)(F)F)C1)c1ccc(Cl)nc1Cl
InChIInChI=1S/C18H14Cl2F3N3O2/c19-14-6-5-12(16(20)25-14)17(28)24-11-7-15(27)26(9-11)8-10-3-1-2-4-13(10)18(21,22)23/h1-6,11H,7-9H2,(H,24,28)
InChIKeyKFVZEWIPRYYNIC-UHFFFAOYSA-N
XLogP3.94
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.23
LogP ≤ 53.94
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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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]pyridine-3-carboxamide?
The IUPAC name of 2,6-dichloro-N-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]pyridine-3-carboxamide (CID 166031123) is 2,6-dichloro-N-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2,6-dichloro-N-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]pyridine-3-carboxamide?
The canonical SMILES for 2,6-dichloro-N-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]pyridine-3-carboxamide is O=C(NC1CC(=O)N(Cc2ccccc2C(F)(F)F)C1)c1ccc(Cl)nc1Cl.
What is the InChIKey of 2,6-dichloro-N-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]pyridine-3-carboxamide?
The InChIKey is KFVZEWIPRYYNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2F3N3O2/c19-14-6-5-12(16(20)25-14)17(28)24-11-7-15(27)26(9-11)8-10-3-1-2-4-13(10)18(21,22)23/h1-6,11H,7-9H2,(H,24,28).
What are the key properties of 2,6-dichloro-N-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]pyridine-3-carboxamide?
2,6-dichloro-N-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]pyridine-3-carboxamide has a molecular weight of 432.23 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 166031123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).