2,2-dichloro-N-[[3-[4-[1-(cyanomethyl)-5,6-dihydro-1,2,4-triazin-4-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C17H17Cl2FN6O3 — CID 75096277

IUPAC2,2-dichloro-N-[[3-[4-[1-(cyanomethyl)-5,6-dihydro-1,2,4-triazin-4-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESN#CCN1CCN(c2ccc(N3CC(CNC(=O)C(Cl)Cl)OC3=O)cc2F)C=N1
InChIInChI=1S/C17H17Cl2FN6O3/c18-15(19)16(27)22-8-12-9-26(17(28)29-12)11-1-2-14(13(20)7-11)24-5-6-25(4-3-21)23-10-24/h1-2,7,10,12,15H,4-6,8-9H2,(H,22,27)
InChIKeySQLRQPHOJNEGHF-UHFFFAOYSA-N
MW443.27 g/mol
LogP1.66
Rot. Bonds6

About 2,2-dichloro-N-[[3-[4-[1-(cyanomethyl)-5,6-dihydro-1,2,4-triazin-4-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

2,2-dichloro-N-[[3-[4-[1-(cyanomethyl)-5,6-dihydro-1,2,4-triazin-4-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 75096277) has the molecular formula C17H17Cl2FN6O3 and a molecular weight of 443.27 g/mol. Its IUPAC name is 2,2-dichloro-N-[[3-[4-[1-(cyanomethyl)-5,6-dihydro-1,2,4-triazin-4-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

Compound Name2,2-dichloro-N-[[3-[4-[1-(cyanomethyl)-5,6-dihydro-1,2,4-triazin-4-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID75096277
Molecular FormulaC17H17Cl2FN6O3
Molecular Weight443.27 g/mol
Exact Mass442.07
IUPAC Name2,2-dichloro-N-[[3-[4-[1-(cyanomethyl)-5,6-dihydro-1,2,4-triazin-4-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESN#CCN1CCN(c2ccc(N3CC(CNC(=O)C(Cl)Cl)OC3=O)cc2F)C=N1
InChIInChI=1S/C17H17Cl2FN6O3/c18-15(19)16(27)22-8-12-9-26(17(28)29-12)11-1-2-14(13(20)7-11)24-5-6-25(4-3-21)23-10-24/h1-2,7,10,12,15H,4-6,8-9H2,(H,22,27)
InChIKeySQLRQPHOJNEGHF-UHFFFAOYSA-N
XLogP1.66
TPSA101.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.27
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze 2,2-dichloro-N-[[3-[4-[1-(cyanomethyl)-5,6-dihydro-1,2,4-triazin-4-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide with MolForge

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Related Compounds

N-[[3-[4-(1-cyano-5,6-dihydro-1,2,4-triazin-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;ethane
CID 143963499
N-[[3-[3-fluoro-4-(1-methyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 74951064
2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-(1-prop-2-enyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 143963459
N-[[3-[3-fluoro-4-(1-formyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 75096148
O-methyl 4-[4-[5-[[(2,2-dichloroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carbothioate
CID 89305750
N-[[(5S)-3-[3-fluoro-4-[1-(2H-tetrazol-5-ylmethyl)-5,6-dihydro-1,2,4-triazin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 66548597
(5R)-3-[4-(1-ethyl-5,6-dihydro-1,2,4-triazin-4-yl)-3-fluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 58361756
N-[[(5S)-3-[3-fluoro-4-[1-[(1-methylimidazol-2-yl)methyl]-5,6-dihydro-1,2,4-triazin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 66548797
N-[[3-[3-fluoro-4-(1-methylsulfonyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 70902105
methyl N-[[3-[3-fluoro-4-(1-formyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 75096338
N-[[3-[4-[4-(cyanomethyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 21462595
N-[[(5S)-3-[3-fluoro-4-[1-[(5-formylthiophen-3-yl)methyl]-5,6-dihydro-1,2,4-triazin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 66548813

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-N-[[3-[4-[1-(cyanomethyl)-5,6-dihydro-1,2,4-triazin-4-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The IUPAC name of 2,2-dichloro-N-[[3-[4-[1-(cyanomethyl)-5,6-dihydro-1,2,4-triazin-4-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 75096277) is 2,2-dichloro-N-[[3-[4-[1-(cyanomethyl)-5,6-dihydro-1,2,4-triazin-4-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.
What is the SMILES notation for 2,2-dichloro-N-[[3-[4-[1-(cyanomethyl)-5,6-dihydro-1,2,4-triazin-4-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The canonical SMILES for 2,2-dichloro-N-[[3-[4-[1-(cyanomethyl)-5,6-dihydro-1,2,4-triazin-4-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is N#CCN1CCN(c2ccc(N3CC(CNC(=O)C(Cl)Cl)OC3=O)cc2F)C=N1.
What is the InChIKey of 2,2-dichloro-N-[[3-[4-[1-(cyanomethyl)-5,6-dihydro-1,2,4-triazin-4-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is SQLRQPHOJNEGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2FN6O3/c18-15(19)16(27)22-8-12-9-26(17(28)29-12)11-1-2-14(13(20)7-11)24-5-6-25(4-3-21)23-10-24/h1-2,7,10,12,15H,4-6,8-9H2,(H,22,27).
What are the key properties of 2,2-dichloro-N-[[3-[4-[1-(cyanomethyl)-5,6-dihydro-1,2,4-triazin-4-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
2,2-dichloro-N-[[3-[4-[1-(cyanomethyl)-5,6-dihydro-1,2,4-triazin-4-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 443.27 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-N-[[3-[4-[1-(cyanomethyl)-5,6-dihydro-1,2,4-triazin-4-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 75096277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).