4-[(2S,5R)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3-oxazolidin-2-yl]-N,N-dimethylaniline

C18H19ClF3N3OS — CID 8894879

IUPAC4-[(2S,5R)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3-oxazolidin-2-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc([C@H]2NC[C@H](CSc3ncc(C(F)(F)F)cc3Cl)O2)cc1
InChIInChI=1S/C18H19ClF3N3OS/c1-25(2)13-5-3-11(4-6-13)16-23-9-14(26-16)10-27-17-15(19)7-12(8-24-17)18(20,21)22/h3-8,14,16,23H,9-10H2,1-2H3/t14-,16+/m1/s1
InChIKeyLIQIDXSPOKZLKZ-ZBFHGGJFSA-N
MW417.88 g/mol
LogP4.60
Rot. Bonds5

About 4-[(2S,5R)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3-oxazolidin-2-yl]-N,N-dimethylaniline

4-[(2S,5R)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3-oxazolidin-2-yl]-N,N-dimethylaniline (PubChem CID 8894879) has the molecular formula C18H19ClF3N3OS and a molecular weight of 417.88 g/mol. Its IUPAC name is 4-[(2S,5R)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3-oxazolidin-2-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(2S,5R)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3-oxazolidin-2-yl]-N,N-dimethylaniline
PubChem CID8894879
Molecular FormulaC18H19ClF3N3OS
Molecular Weight417.88 g/mol
Exact Mass417.09
IUPAC Name4-[(2S,5R)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3-oxazolidin-2-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc([C@H]2NC[C@H](CSc3ncc(C(F)(F)F)cc3Cl)O2)cc1
InChIInChI=1S/C18H19ClF3N3OS/c1-25(2)13-5-3-11(4-6-13)16-23-9-14(26-16)10-27-17-15(19)7-12(8-24-17)18(20,21)22/h3-8,14,16,23H,9-10H2,1-2H3/t14-,16+/m1/s1
InChIKeyLIQIDXSPOKZLKZ-ZBFHGGJFSA-N
XLogP4.60
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.88
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

4-[(2S,5S)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline
CID 8894883
2-[[(2R,5R)-2-[4-(dimethylamino)phenyl]-1,3-oxazolidin-5-yl]methylsulfanyl]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 92838034
3-chloro-2-[[(1S)-2,2-dichlorocyclopropyl]methylsulfanyl]-5-(trifluoromethyl)pyridine
CID 1473940
4-[(2R,5R)-5-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]-N,N-dimethylaniline
CID 7545168
N,N-dimethyl-4-[(2S,5R)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3-oxazolidin-2-yl]aniline
CID 7546309
3-chloro-2-ethylsulfanyl-5-(trifluoromethyl)pyridine
CID 112776146
4-[(2R,5R)-5-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]-N,N-dimethylaniline
CID 7549346
2-(azetidin-3-ylsulfanyl)-3-chloro-5-(trifluoromethyl)pyridine
CID 62784818
1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-methylpropan-2-ol
CID 86777244
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanamine;hydrochloride
CID 43810441
3-chloro-2-[(4-chlorophenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine
CID 2744942
3-chloro-2-[(2,6-dichlorophenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine
CID 2744944

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,5R)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3-oxazolidin-2-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[(2S,5R)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3-oxazolidin-2-yl]-N,N-dimethylaniline (CID 8894879) is 4-[(2S,5R)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3-oxazolidin-2-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(2S,5R)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3-oxazolidin-2-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(2S,5R)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3-oxazolidin-2-yl]-N,N-dimethylaniline is CN(C)c1ccc([C@H]2NC[C@H](CSc3ncc(C(F)(F)F)cc3Cl)O2)cc1.
What is the InChIKey of 4-[(2S,5R)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3-oxazolidin-2-yl]-N,N-dimethylaniline?
The InChIKey is LIQIDXSPOKZLKZ-ZBFHGGJFSA-N. The full InChI is InChI=1S/C18H19ClF3N3OS/c1-25(2)13-5-3-11(4-6-13)16-23-9-14(26-16)10-27-17-15(19)7-12(8-24-17)18(20,21)22/h3-8,14,16,23H,9-10H2,1-2H3/t14-,16+/m1/s1.
What are the key properties of 4-[(2S,5R)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3-oxazolidin-2-yl]-N,N-dimethylaniline?
4-[(2S,5R)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3-oxazolidin-2-yl]-N,N-dimethylaniline has a molecular weight of 417.88 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,5R)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3-oxazolidin-2-yl]-N,N-dimethylaniline is sourced from PubChem (CID 8894879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).