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

C12H12F3N5O — CID 168657419

IUPAC4-(azidomethyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-2-one
SMILES[N-]=[N+]=NCC1CC(=O)N(Cc2ccc(C(F)(F)F)nc2)C1
InChIInChI=1S/C12H12F3N5O/c13-12(14,15)10-2-1-8(4-17-10)6-20-7-9(3-11(20)21)5-18-19-16/h1-2,4,9H,3,5-7H2
InChIKeyNXGXCMPOIVMKDQ-UHFFFAOYSA-N
MW299.26 g/mol
LogP2.76
Rot. Bonds4

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

4-(azidomethyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-2-one (PubChem CID 168657419) has the molecular formula C12H12F3N5O and a molecular weight of 299.26 g/mol. Its IUPAC name is 4-(azidomethyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(azidomethyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-2-one
PubChem CID168657419
Molecular FormulaC12H12F3N5O
Molecular Weight299.26 g/mol
Exact Mass299.10
IUPAC Name4-(azidomethyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-2-one
SMILES[N-]=[N+]=NCC1CC(=O)N(Cc2ccc(C(F)(F)F)nc2)C1
InChIInChI=1S/C12H12F3N5O/c13-12(14,15)10-2-1-8(4-17-10)6-20-7-9(3-11(20)21)5-18-19-16/h1-2,4,9H,3,5-7H2
InChIKeyNXGXCMPOIVMKDQ-UHFFFAOYSA-N
XLogP2.76
TPSA81.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.26
LogP ≤ 52.76
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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Related Compounds

[5-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]methanesulfonyl chloride
CID 168673832
4-(azidomethyl)-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
CID 168657443
4-(azidomethyl)-1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-2-one
CID 168658246
4-(azidomethyl)-1-(1H-indol-6-ylmethyl)pyrrolidin-2-one
CID 168657379
4-(azidomethyl)-1-[2-(4-ethylphenyl)ethyl]pyrrolidin-2-one
CID 168656177
4-(azidomethyl)-1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-2-one
CID 168656790
4-(azidomethyl)-1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]pyrrolidin-2-one
CID 168655888
4-(azidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-one
CID 168657130
4-(azidomethyl)-1-[4-(trifluoromethyl)-1,3-oxazol-2-yl]pyrrolidin-2-one
CID 168658526
4-(bromomethyl)-1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-one
CID 168505091
4-(azidomethyl)-1-(2,2-diphenylethyl)pyrrolidin-2-one
CID 168657119
4-(aminomethyl)-1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-one
CID 168660327

Frequently Asked Questions

What is the IUPAC name of 4-(azidomethyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-2-one?
The IUPAC name of 4-(azidomethyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-2-one (CID 168657419) is 4-(azidomethyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 4-(azidomethyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-2-one?
The canonical SMILES for 4-(azidomethyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-2-one is [N-]=[N+]=NCC1CC(=O)N(Cc2ccc(C(F)(F)F)nc2)C1.
What is the InChIKey of 4-(azidomethyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-2-one?
The InChIKey is NXGXCMPOIVMKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N5O/c13-12(14,15)10-2-1-8(4-17-10)6-20-7-9(3-11(20)21)5-18-19-16/h1-2,4,9H,3,5-7H2.
What are the key properties of 4-(azidomethyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-2-one?
4-(azidomethyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-2-one has a molecular weight of 299.26 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azidomethyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 168657419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).