N-[[5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]methyl]cyclopropanecarboxamide

C21H15Cl2F5N2O2 — CID 53477084

IUPACN-[[5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]methyl]cyclopropanecarboxamide
SMILESO=C(NCc1cc(C2=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)ccc1F)C1CC1
InChIInChI=1S/C21H15Cl2F5N2O2/c22-14-6-13(7-15(23)18(14)25)20(21(26,27)28)8-17(30-32-20)11-3-4-16(24)12(5-11)9-29-19(31)10-1-2-10/h3-7,10H,1-2,8-9H2,(H,29,31)
InChIKeyQGPGCUIVZJEVEC-UHFFFAOYSA-N
MW493.26 g/mol
LogP5.88
Rot. Bonds5

About N-[[5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]methyl]cyclopropanecarboxamide

N-[[5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]methyl]cyclopropanecarboxamide (PubChem CID 53477084) has the molecular formula C21H15Cl2F5N2O2 and a molecular weight of 493.26 g/mol. Its IUPAC name is N-[[5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]methyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[[5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]methyl]cyclopropanecarboxamide
PubChem CID53477084
Molecular FormulaC21H15Cl2F5N2O2
Molecular Weight493.26 g/mol
Exact Mass492.04
IUPAC NameN-[[5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]methyl]cyclopropanecarboxamide
SMILESO=C(NCc1cc(C2=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)ccc1F)C1CC1
InChIInChI=1S/C21H15Cl2F5N2O2/c22-14-6-13(7-15(23)18(14)25)20(21(26,27)28)8-17(30-32-20)11-3-4-16(24)12(5-11)9-29-19(31)10-1-2-10/h3-7,10H,1-2,8-9H2,(H,29,31)
InChIKeyQGPGCUIVZJEVEC-UHFFFAOYSA-N
XLogP5.88
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.26
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Fluralaner
CID 25144319
Fluralaner, (S)-
CID 54671401
4-[5-(3,5-dichlorophenyl)-5-trifluoromethyl-4,5-dihydroisoxazol-3-yl]-N-(2,2,2-trifluoroethyl)benzoic acid amide
CID 11340696
N-benzyl-4-[5-(3,5-dichlorophenyl)-5-trifluoromethyl-4,5-dihydroisoxazol-3-yl]-2-fluoro benzoic acid amide
CID 23634396
1-[4-[5-(3,5-Dichlorophenyl)-5-trifluoromethyl-4,5-dihydroisoxazol-3-yl]phenylmethyl]-3-(2,2,2-trifluoroethyl)urea
CID 23634409
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[2-(methylamino)-2-oxoethyl]benzamide
CID 25144456
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(ethylamino)-2-oxoethyl]-2-methylbenzamide
CID 25144457
N-[2-(cyclopropylamino)-2-oxoethyl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide
CID 25144459
N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-2-methylpropanamide
CID 25182515
N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-2-methoxyacetamide
CID 25182516
2-chloro-N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]acetamide
CID 25182662
methyl N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]carbamate
CID 25182666

Frequently Asked Questions

What is the IUPAC name of N-[[5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]methyl]cyclopropanecarboxamide?
The IUPAC name of N-[[5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]methyl]cyclopropanecarboxamide (CID 53477084) is N-[[5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]methyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[[5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]methyl]cyclopropanecarboxamide?
The canonical SMILES for N-[[5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]methyl]cyclopropanecarboxamide is O=C(NCc1cc(C2=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)ccc1F)C1CC1.
What is the InChIKey of N-[[5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]methyl]cyclopropanecarboxamide?
The InChIKey is QGPGCUIVZJEVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2F5N2O2/c22-14-6-13(7-15(23)18(14)25)20(21(26,27)28)8-17(30-32-20)11-3-4-16(24)12(5-11)9-29-19(31)10-1-2-10/h3-7,10H,1-2,8-9H2,(H,29,31).
What are the key properties of N-[[5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]methyl]cyclopropanecarboxamide?
N-[[5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]methyl]cyclopropanecarboxamide has a molecular weight of 493.26 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]methyl]cyclopropanecarboxamide is sourced from PubChem (CID 53477084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).