N-[[3-[3-fluoro-4-[4-[2-(2H-triazol-4-ylmethylamino)ethyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C23H25FN6O3 — CID 66883412

IUPACN-[[3-[3-fluoro-4-[4-[2-(2H-triazol-4-ylmethylamino)ethyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NCC1CN(c2ccc(-c3ccc(CCNCc4cn[nH]n4)cc3)c(F)c2)C(=O)O1
InChIInChI=1S/C23H25FN6O3/c1-15(31)26-13-20-14-30(23(32)33-20)19-6-7-21(22(24)10-19)17-4-2-16(3-5-17)8-9-25-11-18-12-27-29-28-18/h2-7,10,12,20,25H,8-9,11,13-14H2,1H3,(H,26,31)(H,27,28,29)
InChIKeyMJKKANFNDCABMI-UHFFFAOYSA-N
MW452.49 g/mol
LogP2.40
Rot. Bonds9

About N-[[3-[3-fluoro-4-[4-[2-(2H-triazol-4-ylmethylamino)ethyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[3-[3-fluoro-4-[4-[2-(2H-triazol-4-ylmethylamino)ethyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 66883412) has the molecular formula C23H25FN6O3 and a molecular weight of 452.49 g/mol. Its IUPAC name is N-[[3-[3-fluoro-4-[4-[2-(2H-triazol-4-ylmethylamino)ethyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[3-[3-fluoro-4-[4-[2-(2H-triazol-4-ylmethylamino)ethyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID66883412
Molecular FormulaC23H25FN6O3
Molecular Weight452.49 g/mol
Exact Mass452.20
IUPAC NameN-[[3-[3-fluoro-4-[4-[2-(2H-triazol-4-ylmethylamino)ethyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NCC1CN(c2ccc(-c3ccc(CCNCc4cn[nH]n4)cc3)c(F)c2)C(=O)O1
InChIInChI=1S/C23H25FN6O3/c1-15(31)26-13-20-14-30(23(32)33-20)19-6-7-21(22(24)10-19)17-4-2-16(3-5-17)8-9-25-11-18-12-27-29-28-18/h2-7,10,12,20,25H,8-9,11,13-14H2,1H3,(H,26,31)(H,27,28,29)
InChIKeyMJKKANFNDCABMI-UHFFFAOYSA-N
XLogP2.40
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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
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-[2-(3-fluoropropylamino)ethyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 143068609
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-[[(5S)-3-[3-fluoro-4-[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 23403888
N-[[(5S)-3-[3-fluoro-4-[4-[3-(2H-tetrazol-5-yl)propyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 58045423
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-[3-fluoro-4-[4-[[(6-methyl-2-pyridinyl)methylamino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 23403957
N-[[3-[3-fluoro-4-[6-[(1,3-oxazol-4-ylmethylamino)methyl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 22274157
N-[[(5S)-3-[3-fluoro-4-[4-[3-[5-(hydroxymethyl)furan-2-yl]propyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 58045621

Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-fluoro-4-[4-[2-(2H-triazol-4-ylmethylamino)ethyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The IUPAC name of 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) is N-[[3-[3-fluoro-4-[4-[2-(2H-triazol-4-ylmethylamino)ethyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[3-[3-fluoro-4-[4-[2-(2H-triazol-4-ylmethylamino)ethyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The canonical SMILES for N-[[3-[3-fluoro-4-[4-[2-(2H-triazol-4-ylmethylamino)ethyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)NCC1CN(c2ccc(-c3ccc(CCNCc4cn[nH]n4)cc3)c(F)c2)C(=O)O1.
What is the InChIKey of N-[[3-[3-fluoro-4-[4-[2-(2H-triazol-4-ylmethylamino)ethyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is MJKKANFNDCABMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O3/c1-15(31)26-13-20-14-30(23(32)33-20)19-6-7-21(22(24)10-19)17-4-2-16(3-5-17)8-9-25-11-18-12-27-29-28-18/h2-7,10,12,20,25H,8-9,11,13-14H2,1H3,(H,26,31)(H,27,28,29).
What are the key properties of N-[[3-[3-fluoro-4-[4-[2-(2H-triazol-4-ylmethylamino)ethyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
N-[[3-[3-fluoro-4-[4-[2-(2H-triazol-4-ylmethylamino)ethyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 452.49 g/mol, XLogP of 2.40, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[3-fluoro-4-[4-[2-(2H-triazol-4-ylmethylamino)ethyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 66883412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).