3-[3,3-bis(trifluoromethyl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one

C12H10F6N2O2 — CID 56791936

IUPAC3-[3,3-bis(trifluoromethyl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one
SMILESO=C(c1ccc[nH]c1=O)N1CCC(C(F)(F)F)(C(F)(F)F)C1
InChIInChI=1S/C12H10F6N2O2/c13-11(14,15)10(12(16,17)18)3-5-20(6-10)9(22)7-2-1-4-19-8(7)21/h1-2,4H,3,5-6H2,(H,19,21)
InChIKeyOPQPTZRHFFEUGR-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.33
Rot. Bonds1

About 3-[3,3-bis(trifluoromethyl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one

3-[3,3-bis(trifluoromethyl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one (PubChem CID 56791936) has the molecular formula C12H10F6N2O2 and a molecular weight of 328.21 g/mol. Its IUPAC name is 3-[3,3-bis(trifluoromethyl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[3,3-bis(trifluoromethyl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one
PubChem CID56791936
Molecular FormulaC12H10F6N2O2
Molecular Weight328.21 g/mol
Exact Mass328.06
IUPAC Name3-[3,3-bis(trifluoromethyl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one
SMILESO=C(c1ccc[nH]c1=O)N1CCC(C(F)(F)F)(C(F)(F)F)C1
InChIInChI=1S/C12H10F6N2O2/c13-11(14,15)10(12(16,17)18)3-5-20(6-10)9(22)7-2-1-4-19-8(7)21/h1-2,4H,3,5-6H2,(H,19,21)
InChIKeyOPQPTZRHFFEUGR-UHFFFAOYSA-N
XLogP2.33
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[3,3-bis(trifluoromethyl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one?
The IUPAC name of 3-[3,3-bis(trifluoromethyl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one (CID 56791936) is 3-[3,3-bis(trifluoromethyl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one.
What is the SMILES notation for 3-[3,3-bis(trifluoromethyl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one?
The canonical SMILES for 3-[3,3-bis(trifluoromethyl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one is O=C(c1ccc[nH]c1=O)N1CCC(C(F)(F)F)(C(F)(F)F)C1.
What is the InChIKey of 3-[3,3-bis(trifluoromethyl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one?
The InChIKey is OPQPTZRHFFEUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F6N2O2/c13-11(14,15)10(12(16,17)18)3-5-20(6-10)9(22)7-2-1-4-19-8(7)21/h1-2,4H,3,5-6H2,(H,19,21).
What are the key properties of 3-[3,3-bis(trifluoromethyl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one?
3-[3,3-bis(trifluoromethyl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one has a molecular weight of 328.21 g/mol, XLogP of 2.33, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,3-bis(trifluoromethyl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one is sourced from PubChem (CID 56791936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).