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

C23H20Cl2F3N3O3 — CID 25144459

IUPACN-[2-(cyclopropylamino)-2-oxoethyl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCC(=O)NC1CC1
InChIInChI=1S/C23H20Cl2F3N3O3/c1-12-6-13(2-5-18(12)21(33)29-11-20(32)30-17-3-4-17)19-10-22(34-31-19,23(26,27)28)14-7-15(24)9-16(25)8-14/h2,5-9,17H,3-4,10-11H2,1H3,(H,29,33)(H,30,32)
InChIKeyZGURCITYFISEIE-UHFFFAOYSA-N
MW514.33 g/mol
LogP4.89
Rot. Bonds6

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

N-[2-(cyclopropylamino)-2-oxoethyl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide (PubChem CID 25144459) has the molecular formula C23H20Cl2F3N3O3 and a molecular weight of 514.33 g/mol. Its IUPAC name is N-[2-(cyclopropylamino)-2-oxoethyl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[2-(cyclopropylamino)-2-oxoethyl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide
PubChem CID25144459
Molecular FormulaC23H20Cl2F3N3O3
Molecular Weight514.33 g/mol
Exact Mass513.08
IUPAC NameN-[2-(cyclopropylamino)-2-oxoethyl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCC(=O)NC1CC1
InChIInChI=1S/C23H20Cl2F3N3O3/c1-12-6-13(2-5-18(12)21(33)29-11-20(32)30-17-3-4-17)19-10-22(34-31-19,23(26,27)28)14-7-15(24)9-16(25)8-14/h2,5-9,17H,3-4,10-11H2,1H3,(H,29,33)(H,30,32)
InChIKeyZGURCITYFISEIE-UHFFFAOYSA-N
XLogP4.89
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.33
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Afoxolaner
CID 25154249
Fluralaner
CID 25144319
Esafoxolaner
CID 76961292
4-(5-(3,5-Dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl)-N-((1-hydroxy-3,3-dimethyl-1,3-dihydrobenzo[c][1,2]oxaborol-5-yl)methyl)-2-methylbenzamide
CID 71575882
4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-(2-ethyl-3-oxo-1,2-oxazolidin-4-yl)-2-methylbenzamide
CID 87323565
(4-(5-(3,5-Dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl)-2-methylbenzoyl)glycine
CID 23159805
4-[(5S)-5-(3,5-dichloro-4-fluoro-phenyl)-5-(trifluoromethyl)-4H-isoxazol-3-yl]-N-(1,1-dioxothietan-3-yl)-2-methyl-benzamide
CID 71529307
Fluxametamide
CID 137159471
Umifoxolaner
CID 122609622
4-[5-(3,5-Dichlorophenyl)-4,5-dihydro-5-(trifluoromethyl)isoxazol-3-yl]-2-methyl-N-(thietan-3-yl)benzoic acid amide
CID 53355387
Fluralaner, (S)-
CID 54671401
Afoxolaner, (R)-
CID 71301235

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide?
The IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide (CID 25144459) is N-[2-(cyclopropylamino)-2-oxoethyl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide.
What is the SMILES notation for N-[2-(cyclopropylamino)-2-oxoethyl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide?
The canonical SMILES for N-[2-(cyclopropylamino)-2-oxoethyl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide is Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCC(=O)NC1CC1.
What is the InChIKey of N-[2-(cyclopropylamino)-2-oxoethyl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide?
The InChIKey is ZGURCITYFISEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2F3N3O3/c1-12-6-13(2-5-18(12)21(33)29-11-20(32)30-17-3-4-17)19-10-22(34-31-19,23(26,27)28)14-7-15(24)9-16(25)8-14/h2,5-9,17H,3-4,10-11H2,1H3,(H,29,33)(H,30,32).
What are the key properties of N-[2-(cyclopropylamino)-2-oxoethyl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide?
N-[2-(cyclopropylamino)-2-oxoethyl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide has a molecular weight of 514.33 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopropylamino)-2-oxoethyl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide is sourced from PubChem (CID 25144459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).