methyl N'-[[2-oxo-3-[2,3,5-trifluoro-4-(4-oxo-2,3-dihydropyridin-1-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamimidate

C17H17F3N4O4 — CID 163756480

IUPACmethyl N'-[[2-oxo-3-[2,3,5-trifluoro-4-(4-oxo-2,3-dihydropyridin-1-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamimidate
SMILESCO/C(N)=N\CC1CN(c2cc(F)c(N3C=CC(=O)CC3)c(F)c2F)C(=O)O1
InChIInChI=1S/C17H17F3N4O4/c1-27-16(21)22-7-10-8-24(17(26)28-10)12-6-11(18)15(14(20)13(12)19)23-4-2-9(25)3-5-23/h2,4,6,10H,3,5,7-8H2,1H3,(H2,21,22)
InChIKeyLUMJPTARAWZGRG-UHFFFAOYSA-N
MW398.34 g/mol
LogP1.68
Rot. Bonds4

About methyl N'-[[2-oxo-3-[2,3,5-trifluoro-4-(4-oxo-2,3-dihydropyridin-1-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamimidate

methyl N'-[[2-oxo-3-[2,3,5-trifluoro-4-(4-oxo-2,3-dihydropyridin-1-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamimidate (PubChem CID 163756480) has the molecular formula C17H17F3N4O4 and a molecular weight of 398.34 g/mol. Its IUPAC name is methyl N'-[[2-oxo-3-[2,3,5-trifluoro-4-(4-oxo-2,3-dihydropyridin-1-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamimidate.

Molecular Properties

Compound Namemethyl N'-[[2-oxo-3-[2,3,5-trifluoro-4-(4-oxo-2,3-dihydropyridin-1-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamimidate
PubChem CID163756480
Molecular FormulaC17H17F3N4O4
Molecular Weight398.34 g/mol
Exact Mass398.12
IUPAC Namemethyl N'-[[2-oxo-3-[2,3,5-trifluoro-4-(4-oxo-2,3-dihydropyridin-1-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamimidate
SMILESCO/C(N)=N\CC1CN(c2cc(F)c(N3C=CC(=O)CC3)c(F)c2F)C(=O)O1
InChIInChI=1S/C17H17F3N4O4/c1-27-16(21)22-7-10-8-24(17(26)28-10)12-6-11(18)15(14(20)13(12)19)23-4-2-9(25)3-5-23/h2,4,6,10H,3,5,7-8H2,1H3,(H2,21,22)
InChIKeyLUMJPTARAWZGRG-UHFFFAOYSA-N
XLogP1.68
TPSA97.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl N'-[[2-oxo-3-[2,3,5-trifluoro-4-(4-oxo-2,3-dihydropyridin-1-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamimidate with MolForge

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Related Compounds

3-oxo-N'-[[2-oxo-3-[2,3,5-trifluoro-4-(4-oxo-2,3-dihydropyridin-1-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]butanimidamide
CID 91425986
(5R)-5-(nitrosomethyl)-3-[2,3,5-trifluoro-4-(4-oxo-2,3-dihydropyridin-1-yl)phenyl]-1,3-oxazolidin-2-one
CID 118336136
(Z)-3-hydroxy-N'-[[2-oxo-3-[2,3,5-trifluoro-4-(4-oxo-2,3-dihydropyridin-1-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]but-2-enimidamide;molecular hydrogen
CID 143760547
methylcarbamoyloxy-N-(1,2-oxazol-3-yl)-N-[[2-oxo-3-[2,3,5-trifluoro-4-(4-oxo-2,3-dihydropyridin-1-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]phosphonamidic acid
CID 123679482
3-[2,5-difluoro-4-(4-oxo-2,3-dihydropyridin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 70866084
acetyloxy-N-(1,2-oxazol-3-yl)-N-[[2-oxo-3-[2,3,5-trifluoro-4-(4-oxo-2,3-dihydropyridin-1-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]phosphonamidic acid
CID 118335842
N-[[(5S)-3-[2,5-difluoro-4-(4-oxo-2,3-dihydropyridin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 25184391
N-[(E)-C-ethenyl-N-methoxycarbonimidoyl]-(morpholine-4-carbonyloxy)-N-[[2-oxo-3-[2,3,5-trifluoro-4-(4-oxo-2,3-dihydropyridin-1-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]phosphonamidic acid
CID 144908609
N-[[3-[3,5-difluoro-4-(4-oxo-2,3-dihydropyridin-1-yl)-2-prop-2-enylphenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanamide
CID 91024308
(5S)-3-[3-fluoro-4-(4-oxo-2,3-dihydropyridin-1-yl)phenyl]-5-[(methylideneamino)methyl]-1,3-oxazolidin-2-one
CID 163506167
(5R)-5-(azidomethyl)-3-[3-fluoro-4-(4-oxo-2,3-dihydropyridin-1-yl)phenyl]-1,3-oxazolidin-2-one
CID 58697735
N-[[(5S)-3-[3-fluoro-4-(4-oxo-2,3-dihydropyridin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 58697749

Frequently Asked Questions

What is the IUPAC name of methyl N'-[[2-oxo-3-[2,3,5-trifluoro-4-(4-oxo-2,3-dihydropyridin-1-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamimidate?
The IUPAC name of methyl N'-[[2-oxo-3-[2,3,5-trifluoro-4-(4-oxo-2,3-dihydropyridin-1-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamimidate (CID 163756480) is methyl N'-[[2-oxo-3-[2,3,5-trifluoro-4-(4-oxo-2,3-dihydropyridin-1-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamimidate.
What is the SMILES notation for methyl N'-[[2-oxo-3-[2,3,5-trifluoro-4-(4-oxo-2,3-dihydropyridin-1-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamimidate?
The canonical SMILES for methyl N'-[[2-oxo-3-[2,3,5-trifluoro-4-(4-oxo-2,3-dihydropyridin-1-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamimidate is CO/C(N)=N\CC1CN(c2cc(F)c(N3C=CC(=O)CC3)c(F)c2F)C(=O)O1.
What is the InChIKey of methyl N'-[[2-oxo-3-[2,3,5-trifluoro-4-(4-oxo-2,3-dihydropyridin-1-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamimidate?
The InChIKey is LUMJPTARAWZGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O4/c1-27-16(21)22-7-10-8-24(17(26)28-10)12-6-11(18)15(14(20)13(12)19)23-4-2-9(25)3-5-23/h2,4,6,10H,3,5,7-8H2,1H3,(H2,21,22).
What are the key properties of methyl N'-[[2-oxo-3-[2,3,5-trifluoro-4-(4-oxo-2,3-dihydropyridin-1-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamimidate?
methyl N'-[[2-oxo-3-[2,3,5-trifluoro-4-(4-oxo-2,3-dihydropyridin-1-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamimidate has a molecular weight of 398.34 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[[2-oxo-3-[2,3,5-trifluoro-4-(4-oxo-2,3-dihydropyridin-1-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamimidate is sourced from PubChem (CID 163756480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).