N-(2-aminoethyl)-N-[2-[2,6-difluoro-4-[2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]anilino]ethyl]-2,2-difluoroacetamide

C18H21F4N7O3 — CID 162557254

IUPACN-(2-aminoethyl)-N-[2-[2,6-difluoro-4-[2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]anilino]ethyl]-2,2-difluoroacetamide
SMILESNCCN(CCNc1c(F)cc(N2CC(Cn3ccnn3)OC2=O)cc1F)C(=O)C(F)F
InChIInChI=1S/C18H21F4N7O3/c19-13-7-11(29-10-12(32-18(29)31)9-28-6-3-25-26-28)8-14(20)15(13)24-2-5-27(4-1-23)17(30)16(21)22/h3,6-8,12,16,24H,1-2,4-5,9-10,23H2
InChIKeyJKRORRFIFHAZBT-UHFFFAOYSA-N
MW459.40 g/mol
LogP1.05
Rot. Bonds10

About N-(2-aminoethyl)-N-[2-[2,6-difluoro-4-[2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]anilino]ethyl]-2,2-difluoroacetamide

N-(2-aminoethyl)-N-[2-[2,6-difluoro-4-[2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]anilino]ethyl]-2,2-difluoroacetamide (PubChem CID 162557254) has the molecular formula C18H21F4N7O3 and a molecular weight of 459.40 g/mol. Its IUPAC name is N-(2-aminoethyl)-N-[2-[2,6-difluoro-4-[2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]anilino]ethyl]-2,2-difluoroacetamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-N-[2-[2,6-difluoro-4-[2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]anilino]ethyl]-2,2-difluoroacetamide
PubChem CID162557254
Molecular FormulaC18H21F4N7O3
Molecular Weight459.40 g/mol
Exact Mass459.16
IUPAC NameN-(2-aminoethyl)-N-[2-[2,6-difluoro-4-[2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]anilino]ethyl]-2,2-difluoroacetamide
SMILESNCCN(CCNc1c(F)cc(N2CC(Cn3ccnn3)OC2=O)cc1F)C(=O)C(F)F
InChIInChI=1S/C18H21F4N7O3/c19-13-7-11(29-10-12(32-18(29)31)9-28-6-3-25-26-28)8-14(20)15(13)24-2-5-27(4-1-23)17(30)16(21)22/h3,6-8,12,16,24H,1-2,4-5,9-10,23H2
InChIKeyJKRORRFIFHAZBT-UHFFFAOYSA-N
XLogP1.05
TPSA118.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.40
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-(2-aminoethyl)-N-[2-[2,6-difluoro-4-[2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]anilino]ethyl]-2,2-difluoroacetamide with MolForge

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Related Compounds

(5R)-3-(3,5-difluoro-4-morpholin-4-ylphenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 126495772
3-[3-fluoro-4-(2-hydrazinylethylamino)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 76734453
N-[[(5S)-3-[3-fluoro-4-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11756137
tert-butyl (1R,5S)-3-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 59996353
tert-butyl 3-[2,6-difluoro-4-[(5S)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 91092380
(5R)-3-[4-[5-(2,2-difluoroacetyl)-1,2,5-triazepan-1-yl]-3,5-difluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 25254107
3-[4-[4-(1,1-dihydroxythietan-3-yl)piperidin-1-yl]-3,5-difluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 146310203
3-[3-fluoro-4-(triazol-1-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 154456896
1-[2-[N-ethyl-2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]anilino]ethylamino]-1-methyl-3-(1,3-thiazol-2-yl)urea
CID 89027914
3-[3,5-difluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 126495773
(5R)-3-[4-(1,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-c]pyrrol-2-yl)-3,5-difluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 155319477
(5R)-3-[3,5-difluoro-4-[(1R,5S)-3-thia-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 135148534

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-N-[2-[2,6-difluoro-4-[2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]anilino]ethyl]-2,2-difluoroacetamide?
The IUPAC name of N-(2-aminoethyl)-N-[2-[2,6-difluoro-4-[2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]anilino]ethyl]-2,2-difluoroacetamide (CID 162557254) is N-(2-aminoethyl)-N-[2-[2,6-difluoro-4-[2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]anilino]ethyl]-2,2-difluoroacetamide.
What is the SMILES notation for N-(2-aminoethyl)-N-[2-[2,6-difluoro-4-[2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]anilino]ethyl]-2,2-difluoroacetamide?
The canonical SMILES for N-(2-aminoethyl)-N-[2-[2,6-difluoro-4-[2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]anilino]ethyl]-2,2-difluoroacetamide is NCCN(CCNc1c(F)cc(N2CC(Cn3ccnn3)OC2=O)cc1F)C(=O)C(F)F.
What is the InChIKey of N-(2-aminoethyl)-N-[2-[2,6-difluoro-4-[2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]anilino]ethyl]-2,2-difluoroacetamide?
The InChIKey is JKRORRFIFHAZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F4N7O3/c19-13-7-11(29-10-12(32-18(29)31)9-28-6-3-25-26-28)8-14(20)15(13)24-2-5-27(4-1-23)17(30)16(21)22/h3,6-8,12,16,24H,1-2,4-5,9-10,23H2.
What are the key properties of N-(2-aminoethyl)-N-[2-[2,6-difluoro-4-[2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]anilino]ethyl]-2,2-difluoroacetamide?
N-(2-aminoethyl)-N-[2-[2,6-difluoro-4-[2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]anilino]ethyl]-2,2-difluoroacetamide has a molecular weight of 459.40 g/mol, XLogP of 1.05, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-N-[2-[2,6-difluoro-4-[2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]anilino]ethyl]-2,2-difluoroacetamide is sourced from PubChem (CID 162557254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).