N-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzamide

C22H16Cl3F6N3O3 — CID 25218351

IUPACN-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzamide
SMILESCC(NC(=O)c1ccc(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1)C(=O)NCC(F)(F)F
InChIInChI=1S/C22H16Cl3F6N3O3/c1-10(18(35)32-9-21(26,27)28)33-19(36)12-4-2-11(3-5-12)16-8-20(37-34-16,22(29,30)31)13-6-14(23)17(25)15(24)7-13/h2-7,10H,8-9H2,1H3,(H,32,35)(H,33,36)
InChIKeyBIRFOYMFHHDTOS-UHFFFAOYSA-N
MW590.74 g/mol
LogP6.03
Rot. Bonds6

About N-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzamide

N-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzamide (PubChem CID 25218351) has the molecular formula C22H16Cl3F6N3O3 and a molecular weight of 590.74 g/mol. Its IUPAC name is N-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzamide.

Molecular Properties

Compound NameN-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzamide
PubChem CID25218351
Molecular FormulaC22H16Cl3F6N3O3
Molecular Weight590.74 g/mol
Exact Mass589.02
IUPAC NameN-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzamide
SMILESCC(NC(=O)c1ccc(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1)C(=O)NCC(F)(F)F
InChIInChI=1S/C22H16Cl3F6N3O3/c1-10(18(35)32-9-21(26,27)28)33-19(36)12-4-2-11(3-5-12)16-8-20(37-34-16,22(29,30)31)13-6-14(23)17(25)15(24)7-13/h2-7,10H,8-9H2,1H3,(H,32,35)(H,33,36)
InChIKeyBIRFOYMFHHDTOS-UHFFFAOYSA-N
XLogP6.03
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.74
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzamide?
The IUPAC name of N-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzamide (CID 25218351) is N-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzamide.
What is the SMILES notation for N-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzamide?
The canonical SMILES for N-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzamide is CC(NC(=O)c1ccc(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1)C(=O)NCC(F)(F)F.
What is the InChIKey of N-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzamide?
The InChIKey is BIRFOYMFHHDTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl3F6N3O3/c1-10(18(35)32-9-21(26,27)28)33-19(36)12-4-2-11(3-5-12)16-8-20(37-34-16,22(29,30)31)13-6-14(23)17(25)15(24)7-13/h2-7,10H,8-9H2,1H3,(H,32,35)(H,33,36).
What are the key properties of N-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzamide?
N-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzamide has a molecular weight of 590.74 g/mol, XLogP of 6.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzamide is sourced from PubChem (CID 25218351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).