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

C22H19Cl2F3N2O2 — CID 54767503

IUPACN-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]cyclopropanecarboxamide
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1CNC(=O)C1CC1
InChIInChI=1S/C22H19Cl2F3N2O2/c1-12-6-14(4-5-15(12)11-28-20(30)13-2-3-13)19-10-21(31-29-19,22(25,26)27)16-7-17(23)9-18(24)8-16/h4-9,13H,2-3,10-11H2,1H3,(H,28,30)
InChIKeyDUNLTSKCRQCDLZ-UHFFFAOYSA-N
MW471.31 g/mol
LogP5.91
Rot. Bonds5

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

N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]cyclopropanecarboxamide (PubChem CID 54767503) has the molecular formula C22H19Cl2F3N2O2 and a molecular weight of 471.31 g/mol. Its IUPAC name is N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]cyclopropanecarboxamide
PubChem CID54767503
Molecular FormulaC22H19Cl2F3N2O2
Molecular Weight471.31 g/mol
Exact Mass470.08
IUPAC NameN-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]cyclopropanecarboxamide
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1CNC(=O)C1CC1
InChIInChI=1S/C22H19Cl2F3N2O2/c1-12-6-14(4-5-15(12)11-28-20(30)13-2-3-13)19-10-21(31-29-19,22(25,26)27)16-7-17(23)9-18(24)8-16/h4-9,13H,2-3,10-11H2,1H3,(H,28,30)
InChIKeyDUNLTSKCRQCDLZ-UHFFFAOYSA-N
XLogP5.91
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.31
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Fluralaner
CID 25144319
(4-(5-(3,5-Dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl)-2-methylbenzoyl)glycine
CID 23159805
Fluxametamide
CID 137159471
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
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-[(methoxyamino)methylidene]-2-methylbenzamide
CID 136412260
4-[5-(3,5-dichlorophenyl)-5-trifluoromethyl-4,5-dihydroisoxazol-3-yl]-N-(2,2,2-trifluoroethyl)benzoic acid amide
CID 11340696
4-[5-(3,5-dichlorophenyl)-4,5-dihydro-5-(trifluoromethyl)-3-isoxazolyl]-N-(2,2,2-trifluoroethyl)-1-naphthalenecarboxamide
CID 16220211
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]-N-ethylnaphthalene-1-carboxamide
CID 23658367
N-[2-[(cyclopropylmethyl)amino]-2-oxoethyl]-4-[5-(3,5-dichlorophenyl)-4,5-dihydro-5-(trifluoromethyl)-3-isoxazolyl]-1-naphthalenecarboxamide
CID 25141655

Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]cyclopropanecarboxamide?
The IUPAC name of N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]cyclopropanecarboxamide (CID 54767503) is N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]cyclopropanecarboxamide?
The canonical SMILES for N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]cyclopropanecarboxamide is Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1CNC(=O)C1CC1.
What is the InChIKey of N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]cyclopropanecarboxamide?
The InChIKey is DUNLTSKCRQCDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2F3N2O2/c1-12-6-14(4-5-15(12)11-28-20(30)13-2-3-13)19-10-21(31-29-19,22(25,26)27)16-7-17(23)9-18(24)8-16/h4-9,13H,2-3,10-11H2,1H3,(H,28,30).
What are the key properties of N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]cyclopropanecarboxamide?
N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]cyclopropanecarboxamide has a molecular weight of 471.31 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]cyclopropanecarboxamide is sourced from PubChem (CID 54767503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).