N-[[4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)oxathiazolidin-3-yl]-2-(trifluoromethyl)phenyl]methyl]acetamide

C19H14Cl2F6N2O3S — CID 71466289

IUPACN-[[4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)oxathiazolidin-3-yl]-2-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(N2CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)OS2=O)cc1C(F)(F)F
InChIInChI=1S/C19H14Cl2F6N2O3S/c1-10(30)28-8-11-2-3-15(7-16(11)18(22,23)24)29-9-17(19(25,26)27,32-33(29)31)12-4-13(20)6-14(21)5-12/h2-7H,8-9H2,1H3,(H,28,30)
InChIKeyRMRRIJKJVZWYAQ-UHFFFAOYSA-N
MW535.29 g/mol
LogP5.52
Rot. Bonds4

About N-[[4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)oxathiazolidin-3-yl]-2-(trifluoromethyl)phenyl]methyl]acetamide

N-[[4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)oxathiazolidin-3-yl]-2-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 71466289) has the molecular formula C19H14Cl2F6N2O3S and a molecular weight of 535.29 g/mol. Its IUPAC name is N-[[4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)oxathiazolidin-3-yl]-2-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)oxathiazolidin-3-yl]-2-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID71466289
Molecular FormulaC19H14Cl2F6N2O3S
Molecular Weight535.29 g/mol
Exact Mass534.00
IUPAC NameN-[[4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)oxathiazolidin-3-yl]-2-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(N2CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)OS2=O)cc1C(F)(F)F
InChIInChI=1S/C19H14Cl2F6N2O3S/c1-10(30)28-8-11-2-3-15(7-16(11)18(22,23)24)29-9-17(19(25,26)27,32-33(29)31)12-4-13(20)6-14(21)5-12/h2-7H,8-9H2,1H3,(H,28,30)
InChIKeyRMRRIJKJVZWYAQ-UHFFFAOYSA-N
XLogP5.52
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.29
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)oxathiazolidin-3-yl]-2-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of N-[[4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)oxathiazolidin-3-yl]-2-(trifluoromethyl)phenyl]methyl]acetamide (CID 71466289) is N-[[4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)oxathiazolidin-3-yl]-2-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for N-[[4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)oxathiazolidin-3-yl]-2-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for N-[[4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)oxathiazolidin-3-yl]-2-(trifluoromethyl)phenyl]methyl]acetamide is CC(=O)NCc1ccc(N2CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)OS2=O)cc1C(F)(F)F.
What is the InChIKey of N-[[4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)oxathiazolidin-3-yl]-2-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is RMRRIJKJVZWYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2F6N2O3S/c1-10(30)28-8-11-2-3-15(7-16(11)18(22,23)24)29-9-17(19(25,26)27,32-33(29)31)12-4-13(20)6-14(21)5-12/h2-7H,8-9H2,1H3,(H,28,30).
What are the key properties of N-[[4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)oxathiazolidin-3-yl]-2-(trifluoromethyl)phenyl]methyl]acetamide?
N-[[4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)oxathiazolidin-3-yl]-2-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 535.29 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)oxathiazolidin-3-yl]-2-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 71466289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).