4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[1-(ethylamino)-1-oxopropan-2-yl]-2-methylbenzamide

C23H22Cl2F3N3O3 — CID 25144461

IUPAC4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[1-(ethylamino)-1-oxopropan-2-yl]-2-methylbenzamide
SMILESCCNC(=O)C(C)NC(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C
InChIInChI=1S/C23H22Cl2F3N3O3/c1-4-29-20(32)13(3)30-21(33)18-6-5-14(7-12(18)2)19-11-22(34-31-19,23(26,27)28)15-8-16(24)10-17(25)9-15/h5-10,13H,4,11H2,1-3H3,(H,29,32)(H,30,33)
InChIKeyLOWVXLCPGGUTLH-UHFFFAOYSA-N
MW516.35 g/mol
LogP5.14
Rot. Bonds6

About 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[1-(ethylamino)-1-oxopropan-2-yl]-2-methylbenzamide

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[1-(ethylamino)-1-oxopropan-2-yl]-2-methylbenzamide (PubChem CID 25144461) 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]-N-[1-(ethylamino)-1-oxopropan-2-yl]-2-methylbenzamide.

Molecular Properties

Compound Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[1-(ethylamino)-1-oxopropan-2-yl]-2-methylbenzamide
PubChem CID25144461
Molecular FormulaC23H22Cl2F3N3O3
Molecular Weight516.35 g/mol
Exact Mass515.10
IUPAC Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[1-(ethylamino)-1-oxopropan-2-yl]-2-methylbenzamide
SMILESCCNC(=O)C(C)NC(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C
InChIInChI=1S/C23H22Cl2F3N3O3/c1-4-29-20(32)13(3)30-21(33)18-6-5-14(7-12(18)2)19-11-22(34-31-19,23(26,27)28)15-8-16(24)10-17(25)9-15/h5-10,13H,4,11H2,1-3H3,(H,29,32)(H,30,33)
InChIKeyLOWVXLCPGGUTLH-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]-N-[1-(ethylamino)-1-oxopropan-2-yl]-2-methylbenzamide?
The IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[1-(ethylamino)-1-oxopropan-2-yl]-2-methylbenzamide (CID 25144461) is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[1-(ethylamino)-1-oxopropan-2-yl]-2-methylbenzamide.
What is the SMILES notation for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[1-(ethylamino)-1-oxopropan-2-yl]-2-methylbenzamide?
The canonical SMILES for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[1-(ethylamino)-1-oxopropan-2-yl]-2-methylbenzamide is CCNC(=O)C(C)NC(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C.
What is the InChIKey of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[1-(ethylamino)-1-oxopropan-2-yl]-2-methylbenzamide?
The InChIKey is LOWVXLCPGGUTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2F3N3O3/c1-4-29-20(32)13(3)30-21(33)18-6-5-14(7-12(18)2)19-11-22(34-31-19,23(26,27)28)15-8-16(24)10-17(25)9-15/h5-10,13H,4,11H2,1-3H3,(H,29,32)(H,30,33).
What are the key properties of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[1-(ethylamino)-1-oxopropan-2-yl]-2-methylbenzamide?
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[1-(ethylamino)-1-oxopropan-2-yl]-2-methylbenzamide 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]-N-[1-(ethylamino)-1-oxopropan-2-yl]-2-methylbenzamide is sourced from PubChem (CID 25144461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).