(5S)-5-ethyl-3-[3-fluoro-4-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]phenyl]-1,3-oxazolidin-2-one;[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl-(2H-triazol-4-ylmethyl)azanium;chloride

C42H45ClF2N10O4 — CID 158523291

IUPAC(5S)-5-ethyl-3-[3-fluoro-4-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]phenyl]-1,3-oxazolidin-2-one;[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl-(2H-triazol-4-ylmethyl)azanium;chloride
SMILESCC[C@H]1CN(c2ccc(-c3ccc(CNCc4cn[nH]n4)cc3)c(F)c2)C(=O)O1.CC[C@H]1CN(c2ccc(-c3ccc(C[NH2+]Cc4cn[nH]n4)cc3)c(F)c2)C(=O)O1.[Cl-]
InChIInChI=1S/2C21H22FN5O2.ClH/c2*1-2-18-13-27(21(28)29-18)17-7-8-19(20(22)9-17)15-5-3-14(4-6-15)10-23-11-16-12-24-26-25-16;/h2*3-9,12,18,23H,2,10-11,13H2,1H3,(H,24,25,26);1H/t2*18-;/m00./s1
InChIKeySSPLGTXJYCBJRS-IJBYHFJWSA-N
MW827.34 g/mol
LogP3.25
Rot. Bonds14

About (5S)-5-ethyl-3-[3-fluoro-4-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]phenyl]-1,3-oxazolidin-2-one;[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl-(2H-triazol-4-ylmethyl)azanium;chloride

(5S)-5-ethyl-3-[3-fluoro-4-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]phenyl]-1,3-oxazolidin-2-one;[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl-(2H-triazol-4-ylmethyl)azanium;chloride (PubChem CID 158523291) has the molecular formula C42H45ClF2N10O4 and a molecular weight of 827.34 g/mol. Its IUPAC name is (5S)-5-ethyl-3-[3-fluoro-4-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]phenyl]-1,3-oxazolidin-2-one;[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl-(2H-triazol-4-ylmethyl)azanium;chloride.

Molecular Properties

Compound Name(5S)-5-ethyl-3-[3-fluoro-4-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]phenyl]-1,3-oxazolidin-2-one;[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl-(2H-triazol-4-ylmethyl)azanium;chloride
PubChem CID158523291
Molecular FormulaC42H45ClF2N10O4
Molecular Weight827.34 g/mol
Exact Mass826.33
IUPAC Name(5S)-5-ethyl-3-[3-fluoro-4-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]phenyl]-1,3-oxazolidin-2-one;[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl-(2H-triazol-4-ylmethyl)azanium;chloride
SMILESCC[C@H]1CN(c2ccc(-c3ccc(CNCc4cn[nH]n4)cc3)c(F)c2)C(=O)O1.CC[C@H]1CN(c2ccc(-c3ccc(C[NH2+]Cc4cn[nH]n4)cc3)c(F)c2)C(=O)O1.[Cl-]
InChIInChI=1S/2C21H22FN5O2.ClH/c2*1-2-18-13-27(21(28)29-18)17-7-8-19(20(22)9-17)15-5-3-14(4-6-15)10-23-11-16-12-24-26-25-16;/h2*3-9,12,18,23H,2,10-11,13H2,1H3,(H,24,25,26);1H/t2*18-;/m00./s1
InChIKeySSPLGTXJYCBJRS-IJBYHFJWSA-N
XLogP3.25
TPSA170.86 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500827.34
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (5S)-5-ethyl-3-[3-fluoro-4-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]phenyl]-1,3-oxazolidin-2-one;[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl-(2H-triazol-4-ylmethyl)azanium;chloride with MolForge

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Related Compounds

N-[[(5S)-3-[3-fluoro-4-[6-[(2H-triazol-4-ylmethylamino)methyl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11430579
(5S)-5-ethyl-3-[4-(4-ethylphenyl)-3-fluorophenyl]-1,3-oxazolidin-2-one
CID 59264706
N-[[3-[3-fluoro-4-[4-[2-(2H-triazol-4-ylmethylamino)ethyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 66883412
N-[[(5S)-3-[3-fluoro-4-[4-[[3-(2H-triazol-4-yl)propylamino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11385780
N-[[(5S)-3-[3-fluoro-4-[4-[5-(2H-triazol-4-yl)pentyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 58045452
(5S)-5-ethyl-3-[3-fluoro-4-[4-(methylsulfonylmethyl)phenyl]phenyl]-1,3-oxazolidin-2-one
CID 157350922
(5S)-N-acetyl-3-[3-fluoro-4-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]phenyl]-1,3-oxazolidine-5-carboxamide;hydrochloride
CID 67516685
N-[[(5S)-3-[3-fluoro-4-[5-[(2H-triazol-4-ylmethylamino)methyl]-1H-pyrrol-2-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 56599553
N-[[(5S)-3-[3-fluoro-4-[4-[[(3-fluoro-4-pyridinyl)methylamino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 23403908
N-[[(5S)-3-[3-fluoro-4-[4-[[[(1R)-1-(2H-triazol-4-yl)ethyl]amino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 66885183
(5S)-3-[4-[4-(azidomethyl)phenyl]-3-fluorophenyl]-5-ethyl-1,3-oxazolidin-2-one
CID 58045372
N-[[(5S)-3-[3-fluoro-4-[6-[(1,2-oxazol-4-ylmethylamino)methyl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 23404023

Frequently Asked Questions

What is the IUPAC name of (5S)-5-ethyl-3-[3-fluoro-4-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]phenyl]-1,3-oxazolidin-2-one;[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl-(2H-triazol-4-ylmethyl)azanium;chloride?
The IUPAC name of (5S)-5-ethyl-3-[3-fluoro-4-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]phenyl]-1,3-oxazolidin-2-one;[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl-(2H-triazol-4-ylmethyl)azanium;chloride (CID 158523291) is (5S)-5-ethyl-3-[3-fluoro-4-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]phenyl]-1,3-oxazolidin-2-one;[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl-(2H-triazol-4-ylmethyl)azanium;chloride.
What is the SMILES notation for (5S)-5-ethyl-3-[3-fluoro-4-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]phenyl]-1,3-oxazolidin-2-one;[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl-(2H-triazol-4-ylmethyl)azanium;chloride?
The canonical SMILES for (5S)-5-ethyl-3-[3-fluoro-4-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]phenyl]-1,3-oxazolidin-2-one;[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl-(2H-triazol-4-ylmethyl)azanium;chloride is CC[C@H]1CN(c2ccc(-c3ccc(CNCc4cn[nH]n4)cc3)c(F)c2)C(=O)O1.CC[C@H]1CN(c2ccc(-c3ccc(C[NH2+]Cc4cn[nH]n4)cc3)c(F)c2)C(=O)O1.[Cl-].
What is the InChIKey of (5S)-5-ethyl-3-[3-fluoro-4-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]phenyl]-1,3-oxazolidin-2-one;[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl-(2H-triazol-4-ylmethyl)azanium;chloride?
The InChIKey is SSPLGTXJYCBJRS-IJBYHFJWSA-N. The full InChI is InChI=1S/2C21H22FN5O2.ClH/c2*1-2-18-13-27(21(28)29-18)17-7-8-19(20(22)9-17)15-5-3-14(4-6-15)10-23-11-16-12-24-26-25-16;/h2*3-9,12,18,23H,2,10-11,13H2,1H3,(H,24,25,26);1H/t2*18-;/m00./s1.
What are the key properties of (5S)-5-ethyl-3-[3-fluoro-4-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]phenyl]-1,3-oxazolidin-2-one;[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl-(2H-triazol-4-ylmethyl)azanium;chloride?
(5S)-5-ethyl-3-[3-fluoro-4-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]phenyl]-1,3-oxazolidin-2-one;[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl-(2H-triazol-4-ylmethyl)azanium;chloride has a molecular weight of 827.34 g/mol, XLogP of 3.25, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-ethyl-3-[3-fluoro-4-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]phenyl]-1,3-oxazolidin-2-one;[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl-(2H-triazol-4-ylmethyl)azanium;chloride is sourced from PubChem (CID 158523291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).