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

C23H25FN6O3 — CID 66885183

IUPACN-[[(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
SMILESCC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CN[C@H](C)c4cn[nH]n4)cc3)c(F)c2)C(=O)O1
InChIInChI=1S/C23H25FN6O3/c1-14(22-12-27-29-28-22)25-10-16-3-5-17(6-4-16)20-8-7-18(9-21(20)24)30-13-19(33-23(30)32)11-26-15(2)31/h3-9,12,14,19,25H,10-11,13H2,1-2H3,(H,26,31)(H,27,28,29)/t14-,19+/m1/s1
InChIKeyUMPIWTBOJJSCQE-KUHUBIRLSA-N
MW452.49 g/mol
LogP2.92
Rot. Bonds8

About 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

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 (PubChem CID 66885183) has the molecular formula C23H25FN6O3 and a molecular weight of 452.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(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
PubChem CID66885183
Molecular FormulaC23H25FN6O3
Molecular Weight452.49 g/mol
Exact Mass452.20
IUPAC NameN-[[(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
SMILESCC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CN[C@H](C)c4cn[nH]n4)cc3)c(F)c2)C(=O)O1
InChIInChI=1S/C23H25FN6O3/c1-14(22-12-27-29-28-22)25-10-16-3-5-17(6-4-16)20-8-7-18(9-21(20)24)30-13-19(33-23(30)32)11-26-15(2)31/h3-9,12,14,19,25H,10-11,13H2,1-2H3,(H,26,31)(H,27,28,29)/t14-,19+/m1/s1
InChIKeyUMPIWTBOJJSCQE-KUHUBIRLSA-N
XLogP2.92
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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-[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-[[3-[3-fluoro-4-[4-(methanesulfonamidomethyl)phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 71294897
N-[[(5S)-3-[4-[4-[(2-carbamothioylhydrazinyl)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11212602
(2R)-N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-2-aminobutanamide
CID 11189943
N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-3-aminopropanamide
CID 11247379
(2R)-N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-2-(2,2-dimethyl-4-oxo-1,3-oxazetidin-3-yl)propanamide
CID 142997022
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-[[3-(3-fluoro-4-pyridin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10381901
N-[[(5S)-3-[4-[4-[[(2-amino-1-hydroxy-2-pyridin-3-ylethyl)amino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 126489314

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CN[C@H](C)c4cn[nH]n4)cc3)c(F)c2)C(=O)O1.
What is the InChIKey of 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?
The InChIKey is UMPIWTBOJJSCQE-KUHUBIRLSA-N. The full InChI is InChI=1S/C23H25FN6O3/c1-14(22-12-27-29-28-22)25-10-16-3-5-17(6-4-16)20-8-7-18(9-21(20)24)30-13-19(33-23(30)32)11-26-15(2)31/h3-9,12,14,19,25H,10-11,13H2,1-2H3,(H,26,31)(H,27,28,29)/t14-,19+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 452.49 g/mol, XLogP of 2.92, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 66885183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).