4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide

C23H22Cl2F3N3O3 — CID 25144458

IUPAC4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCC(=O)NC(C)C
InChIInChI=1S/C23H22Cl2F3N3O3/c1-12(2)30-20(32)11-29-21(33)18-5-4-14(6-13(18)3)19-10-22(34-31-19,23(26,27)28)15-7-16(24)9-17(25)8-15/h4-9,12H,10-11H2,1-3H3,(H,29,33)(H,30,32)
InChIKeyRQZSSVHNTSLOHC-UHFFFAOYSA-N
MW516.35 g/mol
LogP5.14
Rot. Bonds6

About 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide (PubChem CID 25144458) has the molecular formula C23H22Cl2F3N3O3 and a molecular weight of 516.35 g/mol. Its IUPAC name is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide.

Molecular Properties

Compound Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
PubChem CID25144458
Molecular FormulaC23H22Cl2F3N3O3
Molecular Weight516.35 g/mol
Exact Mass515.10
IUPAC Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCC(=O)NC(C)C
InChIInChI=1S/C23H22Cl2F3N3O3/c1-12(2)30-20(32)11-29-21(33)18-5-4-14(6-13(18)3)19-10-22(34-31-19,23(26,27)28)15-7-16(24)9-17(25)8-15/h4-9,12H,10-11H2,1-3H3,(H,29,33)(H,30,32)
InChIKeyRQZSSVHNTSLOHC-UHFFFAOYSA-N
XLogP5.14
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.35
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide?
The IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide (CID 25144458) is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide.
What is the SMILES notation for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide?
The canonical SMILES for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide is Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCC(=O)NC(C)C.
What is the InChIKey of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide?
The InChIKey is RQZSSVHNTSLOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2F3N3O3/c1-12(2)30-20(32)11-29-21(33)18-5-4-14(6-13(18)3)19-10-22(34-31-19,23(26,27)28)15-7-16(24)9-17(25)8-15/h4-9,12H,10-11H2,1-3H3,(H,29,33)(H,30,32).
What are the key properties of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide?
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide has a molecular weight of 516.35 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide is sourced from PubChem (CID 25144458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).