4-[(2R,5S)-5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile

C19H20F6N4O3 — CID 126621168

IUPAC4-[(2R,5S)-5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2C[C@@H](C(=O)N3CCN(CCO)CC3)O[C@@H]2C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C19H20F6N4O3/c20-18(21,22)14-9-13(2-1-12(14)10-26)29-11-15(32-17(29)19(23,24)25)16(31)28-5-3-27(4-6-28)7-8-30/h1-2,9,15,17,30H,3-8,11H2/t15-,17+/m0/s1
InChIKeyJSJMTKCQVZGYSO-DOTOQJQBSA-N
MW466.38 g/mol
LogP1.81
Rot. Bonds4

About 4-[(2R,5S)-5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile

4-[(2R,5S)-5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 126621168) has the molecular formula C19H20F6N4O3 and a molecular weight of 466.38 g/mol. Its IUPAC name is 4-[(2R,5S)-5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(2R,5S)-5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID126621168
Molecular FormulaC19H20F6N4O3
Molecular Weight466.38 g/mol
Exact Mass466.14
IUPAC Name4-[(2R,5S)-5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2C[C@@H](C(=O)N3CCN(CCO)CC3)O[C@@H]2C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C19H20F6N4O3/c20-18(21,22)14-9-13(2-1-12(14)10-26)29-11-15(32-17(29)19(23,24)25)16(31)28-5-3-27(4-6-28)7-8-30/h1-2,9,15,17,30H,3-8,11H2/t15-,17+/m0/s1
InChIKeyJSJMTKCQVZGYSO-DOTOQJQBSA-N
XLogP1.81
TPSA80.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.38
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5-[4-(2-cyanoethyl)piperazine-1-carbonyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 126600348
4-[5-(4-propan-2-ylpiperazine-1-carbonyl)-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 126600458
[1-[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid
CID 126600163
methyl 4-[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidine-5-carbonyl]piperazine-1-carboxylate
CID 126611094
4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 43592139
N-(4-acetamidophenyl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide
CID 126600166
tert-butyl 4-[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidine-5-carbonyl]piperazine-1-carboxylate
CID 126611092
3-[4-cyano-3-(trifluoromethyl)phenyl]-N-[4-(propanoylamino)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide
CID 126600633
3-[4-cyano-3-(trifluoromethyl)phenyl]-N-pyridin-3-yl-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide
CID 126600331
N-(3-cyanophenyl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide
CID 126600480
[2-tert-butyl-1-[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carbonyl]piperidin-4-yl] carbamate
CID 151938227
N-(4-cyano-2-methylphenyl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide
CID 126600150

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,5S)-5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(2R,5S)-5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile (CID 126621168) is 4-[(2R,5S)-5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(2R,5S)-5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(2R,5S)-5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N2C[C@@H](C(=O)N3CCN(CCO)CC3)O[C@@H]2C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 4-[(2R,5S)-5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is JSJMTKCQVZGYSO-DOTOQJQBSA-N. The full InChI is InChI=1S/C19H20F6N4O3/c20-18(21,22)14-9-13(2-1-12(14)10-26)29-11-15(32-17(29)19(23,24)25)16(31)28-5-3-27(4-6-28)7-8-30/h1-2,9,15,17,30H,3-8,11H2/t15-,17+/m0/s1.
What are the key properties of 4-[(2R,5S)-5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile?
4-[(2R,5S)-5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 466.38 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,5S)-5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 126621168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).