(5S)-N-acetyl-3-[3-fluoro-4-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]phenyl]-1,3-oxazolidine-5-carboxamide;hydrochloride

C22H24ClFN6O3 — CID 67516685

IUPAC(5S)-N-acetyl-3-[3-fluoro-4-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]phenyl]-1,3-oxazolidine-5-carboxamide;hydrochloride
SMILESCC(=O)NC(=O)[C@@H]1CN(c2ccc(-c3ccc(CNCc4cn[nH]n4)cc3)c(F)c2)CO1.Cl
InChIInChI=1S/C22H23FN6O3.ClH/c1-14(30)26-22(31)21-12-29(13-32-21)18-6-7-19(20(23)8-18)16-4-2-15(3-5-16)9-24-10-17-11-25-28-27-17;/h2-8,11,21,24H,9-10,12-13H2,1H3,(H,25,27,28)(H,26,30,31);1H/t21-;/m0./s1
InChIKeyDENWBVXMSSEDDH-BOXHHOBZSA-N
MW474.92 g/mol
LogP2.15
Rot. Bonds7

About (5S)-N-acetyl-3-[3-fluoro-4-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]phenyl]-1,3-oxazolidine-5-carboxamide;hydrochloride

(5S)-N-acetyl-3-[3-fluoro-4-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]phenyl]-1,3-oxazolidine-5-carboxamide;hydrochloride (PubChem CID 67516685) has the molecular formula C22H24ClFN6O3 and a molecular weight of 474.92 g/mol. Its IUPAC name is (5S)-N-acetyl-3-[3-fluoro-4-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]phenyl]-1,3-oxazolidine-5-carboxamide;hydrochloride.

Molecular Properties

Compound Name(5S)-N-acetyl-3-[3-fluoro-4-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]phenyl]-1,3-oxazolidine-5-carboxamide;hydrochloride
PubChem CID67516685
Molecular FormulaC22H24ClFN6O3
Molecular Weight474.92 g/mol
Exact Mass474.16
IUPAC Name(5S)-N-acetyl-3-[3-fluoro-4-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]phenyl]-1,3-oxazolidine-5-carboxamide;hydrochloride
SMILESCC(=O)NC(=O)[C@@H]1CN(c2ccc(-c3ccc(CNCc4cn[nH]n4)cc3)c(F)c2)CO1.Cl
InChIInChI=1S/C22H23FN6O3.ClH/c1-14(30)26-22(31)21-12-29(13-32-21)18-6-7-19(20(23)8-18)16-4-2-15(3-5-16)9-24-10-17-11-25-28-27-17;/h2-8,11,21,24H,9-10,12-13H2,1H3,(H,25,27,28)(H,26,30,31);1H/t21-;/m0./s1
InChIKeyDENWBVXMSSEDDH-BOXHHOBZSA-N
XLogP2.15
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.92
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(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
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-[[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-[6-[(2H-triazol-4-ylmethylamino)methyl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11430579
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
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-[[[(1R)-1-(2H-triazol-4-yl)ethyl]amino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 66885183
N-[(2R)-6-[3-fluoro-4-[4-[2-[2-(2H-triazol-4-yl)ethylamino]ethyl]phenyl]phenyl]-5-oxo-4-oxa-6-azaspiro[2.4]heptan-2-yl]acetamide
CID 163851004
N-[[(5S)-3-[3-fluoro-4-[4-[[(6-methyl-2-pyridinyl)methylamino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 23403957
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-[6-[(1,2-oxazol-4-ylmethylamino)methyl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 23404023
N-[[(5S)-3-[4-[2-(3,5-dimethylpyrazol-1-yl)pyrimidin-5-yl]-3-fluorophenyl]-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11697211

Frequently Asked Questions

What is the IUPAC name of (5S)-N-acetyl-3-[3-fluoro-4-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]phenyl]-1,3-oxazolidine-5-carboxamide;hydrochloride?
The IUPAC name of (5S)-N-acetyl-3-[3-fluoro-4-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]phenyl]-1,3-oxazolidine-5-carboxamide;hydrochloride (CID 67516685) is (5S)-N-acetyl-3-[3-fluoro-4-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]phenyl]-1,3-oxazolidine-5-carboxamide;hydrochloride.
What is the SMILES notation for (5S)-N-acetyl-3-[3-fluoro-4-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]phenyl]-1,3-oxazolidine-5-carboxamide;hydrochloride?
The canonical SMILES for (5S)-N-acetyl-3-[3-fluoro-4-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]phenyl]-1,3-oxazolidine-5-carboxamide;hydrochloride is CC(=O)NC(=O)[C@@H]1CN(c2ccc(-c3ccc(CNCc4cn[nH]n4)cc3)c(F)c2)CO1.Cl.
What is the InChIKey of (5S)-N-acetyl-3-[3-fluoro-4-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]phenyl]-1,3-oxazolidine-5-carboxamide;hydrochloride?
The InChIKey is DENWBVXMSSEDDH-BOXHHOBZSA-N. The full InChI is InChI=1S/C22H23FN6O3.ClH/c1-14(30)26-22(31)21-12-29(13-32-21)18-6-7-19(20(23)8-18)16-4-2-15(3-5-16)9-24-10-17-11-25-28-27-17;/h2-8,11,21,24H,9-10,12-13H2,1H3,(H,25,27,28)(H,26,30,31);1H/t21-;/m0./s1.
What are the key properties of (5S)-N-acetyl-3-[3-fluoro-4-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]phenyl]-1,3-oxazolidine-5-carboxamide;hydrochloride?
(5S)-N-acetyl-3-[3-fluoro-4-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]phenyl]-1,3-oxazolidine-5-carboxamide;hydrochloride has a molecular weight of 474.92 g/mol, XLogP of 2.15, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-acetyl-3-[3-fluoro-4-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]phenyl]-1,3-oxazolidine-5-carboxamide;hydrochloride is sourced from PubChem (CID 67516685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).