2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]sulfinyl-N-(2,2,2-trifluoroethyl)acetamide

C20H14Cl2F6N2O3S — CID 24872822

IUPAC2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]sulfinyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CS(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1)NCC(F)(F)F
InChIInChI=1S/C20H14Cl2F6N2O3S/c21-13-5-12(6-14(22)7-13)18(20(26,27)28)8-16(30-33-18)11-1-3-15(4-2-11)34(32)9-17(31)29-10-19(23,24)25/h1-7H,8-10H2,(H,29,31)
InChIKeyDEXXCNWBKZBKOB-UHFFFAOYSA-N
MW547.30 g/mol
LogP5.36
Rot. Bonds6

About 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]sulfinyl-N-(2,2,2-trifluoroethyl)acetamide

2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]sulfinyl-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 24872822) has the molecular formula C20H14Cl2F6N2O3S and a molecular weight of 547.30 g/mol. Its IUPAC name is 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]sulfinyl-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]sulfinyl-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID24872822
Molecular FormulaC20H14Cl2F6N2O3S
Molecular Weight547.30 g/mol
Exact Mass546.00
IUPAC Name2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]sulfinyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CS(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1)NCC(F)(F)F
InChIInChI=1S/C20H14Cl2F6N2O3S/c21-13-5-12(6-14(22)7-13)18(20(26,27)28)8-16(30-33-18)11-1-3-15(4-2-11)34(32)9-17(31)29-10-19(23,24)25/h1-7H,8-10H2,(H,29,31)
InChIKeyDEXXCNWBKZBKOB-UHFFFAOYSA-N
XLogP5.36
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.30
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]sulfinyl-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]sulfinyl-N-(2,2,2-trifluoroethyl)acetamide (CID 24872822) is 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]sulfinyl-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]sulfinyl-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]sulfinyl-N-(2,2,2-trifluoroethyl)acetamide is O=C(CS(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1)NCC(F)(F)F.
What is the InChIKey of 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]sulfinyl-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is DEXXCNWBKZBKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2F6N2O3S/c21-13-5-12(6-14(22)7-13)18(20(26,27)28)8-16(30-33-18)11-1-3-15(4-2-11)34(32)9-17(31)29-10-19(23,24)25/h1-7H,8-10H2,(H,29,31).
What are the key properties of 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]sulfinyl-N-(2,2,2-trifluoroethyl)acetamide?
2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]sulfinyl-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 547.30 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]sulfinyl-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 24872822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).