(5S)-5-(4,4-difluoro-3-oxobutyl)-3-[4-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one

C16H17F3N4O3 — CID 58361649

IUPAC(5S)-5-(4,4-difluoro-3-oxobutyl)-3-[4-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one
SMILESO=C(CC[C@H]1CN(c2ccc(N3C=NNCC3)c(F)c2)C(=O)O1)C(F)F
InChIInChI=1S/C16H17F3N4O3/c17-12-7-10(1-3-13(12)22-6-5-20-21-9-22)23-8-11(26-16(23)25)2-4-14(24)15(18)19/h1,3,7,9,11,15,20H,2,4-6,8H2/t11-/m0/s1
InChIKeyNDUPTOGXZSQZFK-NSHDSACASA-N
MW370.33 g/mol
LogP2.12
Rot. Bonds6

About (5S)-5-(4,4-difluoro-3-oxobutyl)-3-[4-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one

(5S)-5-(4,4-difluoro-3-oxobutyl)-3-[4-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one (PubChem CID 58361649) has the molecular formula C16H17F3N4O3 and a molecular weight of 370.33 g/mol. Its IUPAC name is (5S)-5-(4,4-difluoro-3-oxobutyl)-3-[4-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5S)-5-(4,4-difluoro-3-oxobutyl)-3-[4-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one
PubChem CID58361649
Molecular FormulaC16H17F3N4O3
Molecular Weight370.33 g/mol
Exact Mass370.13
IUPAC Name(5S)-5-(4,4-difluoro-3-oxobutyl)-3-[4-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one
SMILESO=C(CC[C@H]1CN(c2ccc(N3C=NNCC3)c(F)c2)C(=O)O1)C(F)F
InChIInChI=1S/C16H17F3N4O3/c17-12-7-10(1-3-13(12)22-6-5-20-21-9-22)23-8-11(26-16(23)25)2-4-14(24)15(18)19/h1,3,7,9,11,15,20H,2,4-6,8H2/t11-/m0/s1
InChIKeyNDUPTOGXZSQZFK-NSHDSACASA-N
XLogP2.12
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.33
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5S)-5-(4,4-difluoro-3-oxobutyl)-3-[4-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one with MolForge

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Related Compounds

3-[4-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-fluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 76734371
4-[4-[(5S)-5-(4,4-difluoro-3-oxobutyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-5,6-dihydro-1,2,4-triazine-1-carbaldehyde
CID 58361761
N-[[3-[4-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide
CID 91394896
(5R)-3-[4-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-fluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one;(5R)-3-[3-fluoro-4-(1-methyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one;methane;methanol
CID 161164741
(2-chloro-2-oxoethyl) acetate;(5S)-3-[4-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-fluorophenyl]-5-[2-(1,2-oxazol-3-yl)ethyl]-1,3-oxazolidin-2-one
CID 123858796
chloro(isocyano)methane;(5S)-3-[4-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-fluorophenyl]-5-(3-sulfanylidenebutyl)-1,3-oxazolidin-2-one;(5S)-3-[3-fluoro-4-[1-(isocyanomethyl)-5,6-dihydro-1,2,4-triazin-4-yl]phenyl]-5-(3-sulfanylidenebutyl)-1,3-oxazolidin-2-one;methane
CID 159549811
(5S)-5-(4,4-difluoro-3-oxobutyl)-3-[3-fluoro-4-[2-(pyridin-4-ylmethyl)-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one
CID 146768212
4-[4-[(5S)-5-(4,4-difluoro-3-sulfanylidenebutyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-5,6-dihydro-1,2,4-triazine-1-carbaldehyde
CID 58361743
5-[4-[(5S)-5-(4,4-difluoro-3-oxobutyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-N-(2H-triazol-4-ylmethyl)-1,2,5-oxadiazepane-2-carboxamide
CID 160685292
2-(4-aminophenyl)-7-[4-[(5S)-5-(4,4-difluoro-3-oxobutyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,5]triazepine-1,3-dione
CID 148536427
(5S)-3-[4-(4,4-dimethyl-1,4-azasilinan-1-yl)-3-fluorophenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 158399329
O-methyl 4-[2-fluoro-4-[(5S)-5-(3-methoxy-3-sulfanylidenepropyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbothioate
CID 58361802

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(4,4-difluoro-3-oxobutyl)-3-[4-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one?
The IUPAC name of (5S)-5-(4,4-difluoro-3-oxobutyl)-3-[4-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one (CID 58361649) is (5S)-5-(4,4-difluoro-3-oxobutyl)-3-[4-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (5S)-5-(4,4-difluoro-3-oxobutyl)-3-[4-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (5S)-5-(4,4-difluoro-3-oxobutyl)-3-[4-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one is O=C(CC[C@H]1CN(c2ccc(N3C=NNCC3)c(F)c2)C(=O)O1)C(F)F.
What is the InChIKey of (5S)-5-(4,4-difluoro-3-oxobutyl)-3-[4-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one?
The InChIKey is NDUPTOGXZSQZFK-NSHDSACASA-N. The full InChI is InChI=1S/C16H17F3N4O3/c17-12-7-10(1-3-13(12)22-6-5-20-21-9-22)23-8-11(26-16(23)25)2-4-14(24)15(18)19/h1,3,7,9,11,15,20H,2,4-6,8H2/t11-/m0/s1.
What are the key properties of (5S)-5-(4,4-difluoro-3-oxobutyl)-3-[4-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one?
(5S)-5-(4,4-difluoro-3-oxobutyl)-3-[4-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one has a molecular weight of 370.33 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(4,4-difluoro-3-oxobutyl)-3-[4-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 58361649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).