N-[[(5S)-3-[4-(1,3-dioxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,5]triazepin-7-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide

C18H18F4N6O5 — CID 143551944

IUPACN-[[(5S)-3-[4-(1,3-dioxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,5]triazepin-7-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide
SMILESO=C(NC[C@H]1CN(c2cc(F)c(N3CCn4c(=O)[nH]c(=O)n4CC3)c(F)c2)C(=O)O1)C(F)F
InChIInChI=1S/C18H18F4N6O5/c19-11-5-9(26-8-10(33-18(26)32)7-23-15(29)14(21)22)6-12(20)13(11)25-1-3-27-16(30)24-17(31)28(27)4-2-25/h5-6,10,14H,1-4,7-8H2,(H,23,29)(H,24,30,31)/t10-/m0/s1
InChIKeyNMWNAJLBLWUPKC-JTQLQIEISA-N
MW474.37 g/mol
LogP-0.16
Rot. Bonds5

About N-[[(5S)-3-[4-(1,3-dioxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,5]triazepin-7-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide

N-[[(5S)-3-[4-(1,3-dioxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,5]triazepin-7-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide (PubChem CID 143551944) has the molecular formula C18H18F4N6O5 and a molecular weight of 474.37 g/mol. Its IUPAC name is N-[[(5S)-3-[4-(1,3-dioxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,5]triazepin-7-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide.

Molecular Properties

Compound NameN-[[(5S)-3-[4-(1,3-dioxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,5]triazepin-7-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide
PubChem CID143551944
Molecular FormulaC18H18F4N6O5
Molecular Weight474.37 g/mol
Exact Mass474.13
IUPAC NameN-[[(5S)-3-[4-(1,3-dioxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,5]triazepin-7-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide
SMILESO=C(NC[C@H]1CN(c2cc(F)c(N3CCn4c(=O)[nH]c(=O)n4CC3)c(F)c2)C(=O)O1)C(F)F
InChIInChI=1S/C18H18F4N6O5/c19-11-5-9(26-8-10(33-18(26)32)7-23-15(29)14(21)22)6-12(20)13(11)25-1-3-27-16(30)24-17(31)28(27)4-2-25/h5-6,10,14H,1-4,7-8H2,(H,23,29)(H,24,30,31)/t10-/m0/s1
InChIKeyNMWNAJLBLWUPKC-JTQLQIEISA-N
XLogP-0.16
TPSA121.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.37
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze N-[[(5S)-3-[4-(1,3-dioxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,5]triazepin-7-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide with MolForge

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Related Compounds

N-[[3-[3,5-difluoro-4-[2-(2-hydroxyethyl)-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide
CID 76699270
4-[5-[4-[5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-1,2,5-triazepane-1-carbonyl]benzoic acid
CID 76698929
methyl 3-[4-[(5S)-5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 90756656
5-[4-[5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-N-(4-methylpiperazin-1-yl)-1,2,5-oxadiazepane-2-carboxamide
CID 76699342
N-[[(5S)-3-[3,5-difluoro-4-[2-(4-methylpiperazine-1-carbonyl)-1,2,6-oxadiazocan-6-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide
CID 90243676
2,2-difluoro-N-[[(5S)-3-(3-fluoro-4-iodophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 59488886
2,2-difluoro-N-[[3-(3-fluoro-4-iodophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 66884287
N-[[(5S)-3-[4-[2-[2-[[(Z)-2-amino-3-hydrazinylprop-2-enyl]amino]acetyl]-1,2,5-oxadiazepan-5-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide
CID 89072815
N-[[3-[4-(4-acetylpiperazin-1-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-methylpropanethioamide
CID 18619390
2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 23658431
3-[3,5-difluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one
CID 143999318
N-[[(5S)-3-[4-(4-aminopiperidin-1-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 68943046

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[4-(1,3-dioxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,5]triazepin-7-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide?
The IUPAC name of N-[[(5S)-3-[4-(1,3-dioxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,5]triazepin-7-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide (CID 143551944) is N-[[(5S)-3-[4-(1,3-dioxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,5]triazepin-7-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide.
What is the SMILES notation for N-[[(5S)-3-[4-(1,3-dioxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,5]triazepin-7-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide?
The canonical SMILES for N-[[(5S)-3-[4-(1,3-dioxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,5]triazepin-7-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide is O=C(NC[C@H]1CN(c2cc(F)c(N3CCn4c(=O)[nH]c(=O)n4CC3)c(F)c2)C(=O)O1)C(F)F.
What is the InChIKey of N-[[(5S)-3-[4-(1,3-dioxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,5]triazepin-7-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide?
The InChIKey is NMWNAJLBLWUPKC-JTQLQIEISA-N. The full InChI is InChI=1S/C18H18F4N6O5/c19-11-5-9(26-8-10(33-18(26)32)7-23-15(29)14(21)22)6-12(20)13(11)25-1-3-27-16(30)24-17(31)28(27)4-2-25/h5-6,10,14H,1-4,7-8H2,(H,23,29)(H,24,30,31)/t10-/m0/s1.
What are the key properties of N-[[(5S)-3-[4-(1,3-dioxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,5]triazepin-7-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide?
N-[[(5S)-3-[4-(1,3-dioxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,5]triazepin-7-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide has a molecular weight of 474.37 g/mol, XLogP of -0.16, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-[4-(1,3-dioxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,5]triazepin-7-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide is sourced from PubChem (CID 143551944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).