(2R,4S)-2-tert-butyl-4-methyl-4-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3-oxazolidine-3-carboxylic acid

C26H36F3N3O4S — CID 66931334

IUPAC(2R,4S)-2-tert-butyl-4-methyl-4-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3-oxazolidine-3-carboxylic acid
SMILESCCCCCCCCOc1ccc(-c2nnc([C@]3(C)CO[C@H](C(C)(C)C)N3C(=O)O)s2)cc1C(F)(F)F
InChIInChI=1S/C26H36F3N3O4S/c1-6-7-8-9-10-11-14-35-19-13-12-17(15-18(19)26(27,28)29)20-30-31-21(37-20)25(5)16-36-22(24(2,3)4)32(25)23(33)34/h12-13,15,22H,6-11,14,16H2,1-5H3,(H,33,34)/t22-,25+/m1/s1
InChIKeyUGEOLPQVEGSFLZ-RDGATRHJSA-N
MW543.65 g/mol
LogP7.56
Rot. Bonds10

About (2R,4S)-2-tert-butyl-4-methyl-4-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3-oxazolidine-3-carboxylic acid

(2R,4S)-2-tert-butyl-4-methyl-4-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3-oxazolidine-3-carboxylic acid (PubChem CID 66931334) has the molecular formula C26H36F3N3O4S and a molecular weight of 543.65 g/mol. Its IUPAC name is (2R,4S)-2-tert-butyl-4-methyl-4-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3-oxazolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-2-tert-butyl-4-methyl-4-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3-oxazolidine-3-carboxylic acid
PubChem CID66931334
Molecular FormulaC26H36F3N3O4S
Molecular Weight543.65 g/mol
Exact Mass543.24
IUPAC Name(2R,4S)-2-tert-butyl-4-methyl-4-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3-oxazolidine-3-carboxylic acid
SMILESCCCCCCCCOc1ccc(-c2nnc([C@]3(C)CO[C@H](C(C)(C)C)N3C(=O)O)s2)cc1C(F)(F)F
InChIInChI=1S/C26H36F3N3O4S/c1-6-7-8-9-10-11-14-35-19-13-12-17(15-18(19)26(27,28)29)20-30-31-21(37-20)25(5)16-36-22(24(2,3)4)32(25)23(33)34/h12-13,15,22H,6-11,14,16H2,1-5H3,(H,33,34)/t22-,25+/m1/s1
InChIKeyUGEOLPQVEGSFLZ-RDGATRHJSA-N
XLogP7.56
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.65
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-tert-butyl-4-methyl-4-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3-oxazolidine-3-carboxylic acid?
The IUPAC name of (2R,4S)-2-tert-butyl-4-methyl-4-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3-oxazolidine-3-carboxylic acid (CID 66931334) is (2R,4S)-2-tert-butyl-4-methyl-4-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3-oxazolidine-3-carboxylic acid.
What is the SMILES notation for (2R,4S)-2-tert-butyl-4-methyl-4-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3-oxazolidine-3-carboxylic acid?
The canonical SMILES for (2R,4S)-2-tert-butyl-4-methyl-4-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3-oxazolidine-3-carboxylic acid is CCCCCCCCOc1ccc(-c2nnc([C@]3(C)CO[C@H](C(C)(C)C)N3C(=O)O)s2)cc1C(F)(F)F.
What is the InChIKey of (2R,4S)-2-tert-butyl-4-methyl-4-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3-oxazolidine-3-carboxylic acid?
The InChIKey is UGEOLPQVEGSFLZ-RDGATRHJSA-N. The full InChI is InChI=1S/C26H36F3N3O4S/c1-6-7-8-9-10-11-14-35-19-13-12-17(15-18(19)26(27,28)29)20-30-31-21(37-20)25(5)16-36-22(24(2,3)4)32(25)23(33)34/h12-13,15,22H,6-11,14,16H2,1-5H3,(H,33,34)/t22-,25+/m1/s1.
What are the key properties of (2R,4S)-2-tert-butyl-4-methyl-4-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3-oxazolidine-3-carboxylic acid?
(2R,4S)-2-tert-butyl-4-methyl-4-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3-oxazolidine-3-carboxylic acid has a molecular weight of 543.65 g/mol, XLogP of 7.56, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-tert-butyl-4-methyl-4-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3-oxazolidine-3-carboxylic acid is sourced from PubChem (CID 66931334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).