4-[2-(chloromethyl)-3-[4-(trifluoromethyl)phenyl]-2H-1,3-oxazol-5-yl]-N-[(4-ethylsulfonylphenyl)methyl]benzamide

C27H24ClF3N2O4S — CID 156694648

IUPAC4-[2-(chloromethyl)-3-[4-(trifluoromethyl)phenyl]-2H-1,3-oxazol-5-yl]-N-[(4-ethylsulfonylphenyl)methyl]benzamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc(C3=CN(c4ccc(C(F)(F)F)cc4)C(CCl)O3)cc2)cc1
InChIInChI=1S/C27H24ClF3N2O4S/c1-2-38(35,36)23-13-3-18(4-14-23)16-32-26(34)20-7-5-19(6-8-20)24-17-33(25(15-28)37-24)22-11-9-21(10-12-22)27(29,30)31/h3-14,17,25H,2,15-16H2,1H3,(H,32,34)
InChIKeyGFXGXIIHDZOCRA-UHFFFAOYSA-N
MW565.01 g/mol
LogP5.83
Rot. Bonds8

About 4-[2-(chloromethyl)-3-[4-(trifluoromethyl)phenyl]-2H-1,3-oxazol-5-yl]-N-[(4-ethylsulfonylphenyl)methyl]benzamide

4-[2-(chloromethyl)-3-[4-(trifluoromethyl)phenyl]-2H-1,3-oxazol-5-yl]-N-[(4-ethylsulfonylphenyl)methyl]benzamide (PubChem CID 156694648) has the molecular formula C27H24ClF3N2O4S and a molecular weight of 565.01 g/mol. Its IUPAC name is 4-[2-(chloromethyl)-3-[4-(trifluoromethyl)phenyl]-2H-1,3-oxazol-5-yl]-N-[(4-ethylsulfonylphenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[2-(chloromethyl)-3-[4-(trifluoromethyl)phenyl]-2H-1,3-oxazol-5-yl]-N-[(4-ethylsulfonylphenyl)methyl]benzamide
PubChem CID156694648
Molecular FormulaC27H24ClF3N2O4S
Molecular Weight565.01 g/mol
Exact Mass564.11
IUPAC Name4-[2-(chloromethyl)-3-[4-(trifluoromethyl)phenyl]-2H-1,3-oxazol-5-yl]-N-[(4-ethylsulfonylphenyl)methyl]benzamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc(C3=CN(c4ccc(C(F)(F)F)cc4)C(CCl)O3)cc2)cc1
InChIInChI=1S/C27H24ClF3N2O4S/c1-2-38(35,36)23-13-3-18(4-14-23)16-32-26(34)20-7-5-19(6-8-20)24-17-33(25(15-28)37-24)22-11-9-21(10-12-22)27(29,30)31/h3-14,17,25H,2,15-16H2,1H3,(H,32,34)
InChIKeyGFXGXIIHDZOCRA-UHFFFAOYSA-N
XLogP5.83
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.01
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(chloromethyl)-3-[4-(trifluoromethyl)phenyl]-2H-1,3-oxazol-5-yl]-N-[(4-ethylsulfonylphenyl)methyl]benzamide?
The IUPAC name of 4-[2-(chloromethyl)-3-[4-(trifluoromethyl)phenyl]-2H-1,3-oxazol-5-yl]-N-[(4-ethylsulfonylphenyl)methyl]benzamide (CID 156694648) is 4-[2-(chloromethyl)-3-[4-(trifluoromethyl)phenyl]-2H-1,3-oxazol-5-yl]-N-[(4-ethylsulfonylphenyl)methyl]benzamide.
What is the SMILES notation for 4-[2-(chloromethyl)-3-[4-(trifluoromethyl)phenyl]-2H-1,3-oxazol-5-yl]-N-[(4-ethylsulfonylphenyl)methyl]benzamide?
The canonical SMILES for 4-[2-(chloromethyl)-3-[4-(trifluoromethyl)phenyl]-2H-1,3-oxazol-5-yl]-N-[(4-ethylsulfonylphenyl)methyl]benzamide is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc(C3=CN(c4ccc(C(F)(F)F)cc4)C(CCl)O3)cc2)cc1.
What is the InChIKey of 4-[2-(chloromethyl)-3-[4-(trifluoromethyl)phenyl]-2H-1,3-oxazol-5-yl]-N-[(4-ethylsulfonylphenyl)methyl]benzamide?
The InChIKey is GFXGXIIHDZOCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF3N2O4S/c1-2-38(35,36)23-13-3-18(4-14-23)16-32-26(34)20-7-5-19(6-8-20)24-17-33(25(15-28)37-24)22-11-9-21(10-12-22)27(29,30)31/h3-14,17,25H,2,15-16H2,1H3,(H,32,34).
What are the key properties of 4-[2-(chloromethyl)-3-[4-(trifluoromethyl)phenyl]-2H-1,3-oxazol-5-yl]-N-[(4-ethylsulfonylphenyl)methyl]benzamide?
4-[2-(chloromethyl)-3-[4-(trifluoromethyl)phenyl]-2H-1,3-oxazol-5-yl]-N-[(4-ethylsulfonylphenyl)methyl]benzamide has a molecular weight of 565.01 g/mol, XLogP of 5.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(chloromethyl)-3-[4-(trifluoromethyl)phenyl]-2H-1,3-oxazol-5-yl]-N-[(4-ethylsulfonylphenyl)methyl]benzamide is sourced from PubChem (CID 156694648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).