2-chloro-4-[(4S,5R)-5-methyl-2-oxo-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]benzonitrile

C13H10ClF3N2O3 — CID 56959127

IUPAC2-chloro-4-[(4S,5R)-5-methyl-2-oxo-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]benzonitrile
SMILESC[C@H]1OC(=O)N(c2ccc(C#N)c(Cl)c2)[C@H]1[C@@H](O)C(F)(F)F
InChIInChI=1S/C13H10ClF3N2O3/c1-6-10(11(20)13(15,16)17)19(12(21)22-6)8-3-2-7(5-18)9(14)4-8/h2-4,6,10-11,20H,1H3/t6-,10-,11-/m1/s1
InChIKeyGHAJKXVXLNSRDU-DIMCTHFVSA-N
MW334.68 g/mol
LogP2.85
Rot. Bonds2

About 2-chloro-4-[(4S,5R)-5-methyl-2-oxo-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]benzonitrile

2-chloro-4-[(4S,5R)-5-methyl-2-oxo-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]benzonitrile (PubChem CID 56959127) has the molecular formula C13H10ClF3N2O3 and a molecular weight of 334.68 g/mol. Its IUPAC name is 2-chloro-4-[(4S,5R)-5-methyl-2-oxo-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(4S,5R)-5-methyl-2-oxo-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]benzonitrile
PubChem CID56959127
Molecular FormulaC13H10ClF3N2O3
Molecular Weight334.68 g/mol
Exact Mass334.03
IUPAC Name2-chloro-4-[(4S,5R)-5-methyl-2-oxo-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]benzonitrile
SMILESC[C@H]1OC(=O)N(c2ccc(C#N)c(Cl)c2)[C@H]1[C@@H](O)C(F)(F)F
InChIInChI=1S/C13H10ClF3N2O3/c1-6-10(11(20)13(15,16)17)19(12(21)22-6)8-3-2-7(5-18)9(14)4-8/h2-4,6,10-11,20H,1H3/t6-,10-,11-/m1/s1
InChIKeyGHAJKXVXLNSRDU-DIMCTHFVSA-N
XLogP2.85
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.68
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-chloro-4-[(4S,5R)-5-methyl-2-oxo-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-4-[(2S,3S,4S)-3-hydroxy-2,4-dimethyl-5-oxopyrrolidin-1-yl]benzonitrile
CID 59556915
2-chloro-4-[(2S,3S,4S)-2-ethyl-3-hydroxy-4-methyl-5-oxopyrrolidin-1-yl]benzonitrile
CID 59557018
2-chloro-4-[(4S,5S)-4-hydroxy-3,3,5-trimethyl-2-oxopyrrolidin-1-yl]benzonitrile
CID 59556904
2-chloro-4-[(2S,3R)-2-ethyl-3-hydroxy-5-oxopyrrolidin-1-yl]benzonitrile
CID 59556937
2-chloro-4-[(4R,5S)-3,3-difluoro-4-hydroxy-5-methyl-2-oxopyrrolidin-1-yl]benzonitrile
CID 59556948
2-chloro-4-[(3S,4S,5S)-3-ethyl-4-hydroxy-5-methyl-2-oxopyrrolidin-1-yl]benzonitrile
CID 59556953
2-chloro-4-[(2S,3S)-3-hydroxy-2-methyl-5-oxopyrrolidin-1-yl]benzonitrile
CID 59556969
2-chloro-4-[(2S,3S)-2-ethyl-3-hydroxy-5-oxopyrrolidin-1-yl]benzonitrile
CID 59556985
2-Chloro-4-(3-hydroxypyrrolidin-1-yl)benzonitrile
CID 62945565
2-chloro-4-[(2S,3S)-2-(cyanomethyl)-3-hydroxy-5-oxopyrrolidin-1-yl]benzonitrile
CID 137647704
Rac-2-chloro-4-[(4r,5r)-4-hydroxy-3,3,5-trimethyl-2-oxopyrrolidin-1-yl]benzonitrile
CID 67105434
US9133182, Example 33
CID 56958980

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(4S,5R)-5-methyl-2-oxo-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]benzonitrile?
The IUPAC name of 2-chloro-4-[(4S,5R)-5-methyl-2-oxo-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]benzonitrile (CID 56959127) is 2-chloro-4-[(4S,5R)-5-methyl-2-oxo-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(4S,5R)-5-methyl-2-oxo-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]benzonitrile?
The canonical SMILES for 2-chloro-4-[(4S,5R)-5-methyl-2-oxo-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]benzonitrile is C[C@H]1OC(=O)N(c2ccc(C#N)c(Cl)c2)[C@H]1[C@@H](O)C(F)(F)F.
What is the InChIKey of 2-chloro-4-[(4S,5R)-5-methyl-2-oxo-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]benzonitrile?
The InChIKey is GHAJKXVXLNSRDU-DIMCTHFVSA-N. The full InChI is InChI=1S/C13H10ClF3N2O3/c1-6-10(11(20)13(15,16)17)19(12(21)22-6)8-3-2-7(5-18)9(14)4-8/h2-4,6,10-11,20H,1H3/t6-,10-,11-/m1/s1.
What are the key properties of 2-chloro-4-[(4S,5R)-5-methyl-2-oxo-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]benzonitrile?
2-chloro-4-[(4S,5R)-5-methyl-2-oxo-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]benzonitrile has a molecular weight of 334.68 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(4S,5R)-5-methyl-2-oxo-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]benzonitrile is sourced from PubChem (CID 56959127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).