4-(azidomethyl)-1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-2-one

C12H12F3N5O — CID 168656790

IUPAC4-(azidomethyl)-1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-2-one
SMILESCc1nc(C(F)(F)F)ccc1N1CC(CN=[N+]=[N-])CC1=O
InChIInChI=1S/C12H12F3N5O/c1-7-9(2-3-10(18-7)12(13,14)15)20-6-8(4-11(20)21)5-17-19-16/h2-3,8H,4-6H2,1H3
InChIKeyFMLXCMPQEYZXAI-UHFFFAOYSA-N
MW299.26 g/mol
LogP3.07
Rot. Bonds3

About 4-(azidomethyl)-1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-2-one

4-(azidomethyl)-1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-2-one (PubChem CID 168656790) has the molecular formula C12H12F3N5O and a molecular weight of 299.26 g/mol. Its IUPAC name is 4-(azidomethyl)-1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(azidomethyl)-1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-2-one
PubChem CID168656790
Molecular FormulaC12H12F3N5O
Molecular Weight299.26 g/mol
Exact Mass299.10
IUPAC Name4-(azidomethyl)-1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-2-one
SMILESCc1nc(C(F)(F)F)ccc1N1CC(CN=[N+]=[N-])CC1=O
InChIInChI=1S/C12H12F3N5O/c1-7-9(2-3-10(18-7)12(13,14)15)20-6-8(4-11(20)21)5-17-19-16/h2-3,8H,4-6H2,1H3
InChIKeyFMLXCMPQEYZXAI-UHFFFAOYSA-N
XLogP3.07
TPSA81.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.26
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(azidomethyl)-1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-2-one?
The IUPAC name of 4-(azidomethyl)-1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-2-one (CID 168656790) is 4-(azidomethyl)-1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-2-one.
What is the SMILES notation for 4-(azidomethyl)-1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-2-one?
The canonical SMILES for 4-(azidomethyl)-1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-2-one is Cc1nc(C(F)(F)F)ccc1N1CC(CN=[N+]=[N-])CC1=O.
What is the InChIKey of 4-(azidomethyl)-1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-2-one?
The InChIKey is FMLXCMPQEYZXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N5O/c1-7-9(2-3-10(18-7)12(13,14)15)20-6-8(4-11(20)21)5-17-19-16/h2-3,8H,4-6H2,1H3.
What are the key properties of 4-(azidomethyl)-1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-2-one?
4-(azidomethyl)-1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-2-one has a molecular weight of 299.26 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azidomethyl)-1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-2-one is sourced from PubChem (CID 168656790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).