3-[6-[4-[2-fluoro-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-pyridinyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one

C21H20F4N4O4 — CID 71120832

IUPAC3-[6-[4-[2-fluoro-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-pyridinyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
SMILESO=C(c1cc(C(F)(F)F)ccc1F)N1CCN(c2ccc(N3CC(CO)OC3=O)cn2)CC1
InChIInChI=1S/C21H20F4N4O4/c22-17-3-1-13(21(23,24)25)9-16(17)19(31)28-7-5-27(6-8-28)18-4-2-14(10-26-18)29-11-15(12-30)33-20(29)32/h1-4,9-10,15,30H,5-8,11-12H2
InChIKeyCTGCTGWSQMOGJI-UHFFFAOYSA-N
MW468.41 g/mol
LogP2.52
Rot. Bonds4

About 3-[6-[4-[2-fluoro-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-pyridinyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one

3-[6-[4-[2-fluoro-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-pyridinyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one (PubChem CID 71120832) has the molecular formula C21H20F4N4O4 and a molecular weight of 468.41 g/mol. Its IUPAC name is 3-[6-[4-[2-fluoro-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-pyridinyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[6-[4-[2-fluoro-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-pyridinyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
PubChem CID71120832
Molecular FormulaC21H20F4N4O4
Molecular Weight468.41 g/mol
Exact Mass468.14
IUPAC Name3-[6-[4-[2-fluoro-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-pyridinyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
SMILESO=C(c1cc(C(F)(F)F)ccc1F)N1CCN(c2ccc(N3CC(CO)OC3=O)cn2)CC1
InChIInChI=1S/C21H20F4N4O4/c22-17-3-1-13(21(23,24)25)9-16(17)19(31)28-7-5-27(6-8-28)18-4-2-14(10-26-18)29-11-15(12-30)33-20(29)32/h1-4,9-10,15,30H,5-8,11-12H2
InChIKeyCTGCTGWSQMOGJI-UHFFFAOYSA-N
XLogP2.52
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.41
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(5R)-5-(fluoromethyl)-3-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-pyridinyl]-1,3-oxazolidin-2-one
CID 24996733
(5R)-3-[6-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-3-pyridinyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 24996417
N-[[(5S)-3-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11739921
N-[[(5S)-2-oxo-3-[6-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10435143
(2,4-difluorophenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 4838574
(5S)-3-[6-[3-(2-fluorophenoxy)pyrrolidin-1-yl]-3-pyridinyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 143639048
(5-chloro-2-iodophenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 38917582
O-methyl N-[[(5S)-3-[6-[4-(1H-imidazole-2-carbonyl)piperazin-1-yl]-3-pyridinyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 11464972
4-[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]benzoic acid
CID 117063705
(3,4-difluorophenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 55414431
[4-(trifluoromethyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 27809741
(2S)-2-[3-[3-fluoro-4-[6-[4-(2-hydroxyacetyl)piperazin-1-yl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanamide
CID 174461310

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[2-fluoro-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-pyridinyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one?
The IUPAC name of 3-[6-[4-[2-fluoro-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-pyridinyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one (CID 71120832) is 3-[6-[4-[2-fluoro-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-pyridinyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[6-[4-[2-fluoro-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-pyridinyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[6-[4-[2-fluoro-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-pyridinyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one is O=C(c1cc(C(F)(F)F)ccc1F)N1CCN(c2ccc(N3CC(CO)OC3=O)cn2)CC1.
What is the InChIKey of 3-[6-[4-[2-fluoro-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-pyridinyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one?
The InChIKey is CTGCTGWSQMOGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N4O4/c22-17-3-1-13(21(23,24)25)9-16(17)19(31)28-7-5-27(6-8-28)18-4-2-14(10-26-18)29-11-15(12-30)33-20(29)32/h1-4,9-10,15,30H,5-8,11-12H2.
What are the key properties of 3-[6-[4-[2-fluoro-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-pyridinyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one?
3-[6-[4-[2-fluoro-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-pyridinyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one has a molecular weight of 468.41 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-[2-fluoro-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-pyridinyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 71120832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).