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

C22H21Cl2F3N2O3 — CID 59355657

IUPAC2-methylpropyl N-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]carbamate
SMILESCc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1NC(=O)OCC(C)C
InChIInChI=1S/C22H21Cl2F3N2O3/c1-12(2)11-31-20(30)28-18-6-14(5-4-13(18)3)19-10-21(32-29-19,22(25,26)27)15-7-16(23)9-17(24)8-15/h4-9,12H,10-11H2,1-3H3,(H,28,30)
InChIKeyXIJWXNDTEJHFNT-UHFFFAOYSA-N
MW489.32 g/mol
LogP7.09
Rot. Bonds5

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

2-methylpropyl N-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]carbamate (PubChem CID 59355657) has the molecular formula C22H21Cl2F3N2O3 and a molecular weight of 489.32 g/mol. Its IUPAC name is 2-methylpropyl N-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]carbamate
PubChem CID59355657
Molecular FormulaC22H21Cl2F3N2O3
Molecular Weight489.32 g/mol
Exact Mass488.09
IUPAC Name2-methylpropyl N-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]carbamate
SMILESCc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1NC(=O)OCC(C)C
InChIInChI=1S/C22H21Cl2F3N2O3/c1-12(2)11-31-20(30)28-18-6-14(5-4-13(18)3)19-10-21(32-29-19,22(25,26)27)15-7-16(23)9-17(24)8-15/h4-9,12H,10-11H2,1-3H3,(H,28,30)
InChIKeyXIJWXNDTEJHFNT-UHFFFAOYSA-N
XLogP7.09
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.32
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl N-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]carbamate
CID 59355650
N-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]benzamide
CID 59355612
N-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]pyridine-2-carboxamide
CID 59355597
N-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]formamide
CID 59355651
methyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate
CID 59563501
2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfanylacetic acid
CID 86715965
5-(3,5-dichlorophenyl)-3-(4-fluoro-3-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
CID 58223544
4-[5-(3-amino-5-chlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide
CID 178099924
N'-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-N-(2,2,2-trifluoroethyl)butanediamide
CID 169227821
methyl 2-(bromomethyl)-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate
CID 87247213
1-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-ethylanilino]butan-2-one
CID 58533521
N-(3-chloro-1,1,1-trifluoropropan-2-yl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide
CID 169004156

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]carbamate?
The IUPAC name of 2-methylpropyl N-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]carbamate (CID 59355657) is 2-methylpropyl N-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]carbamate?
The canonical SMILES for 2-methylpropyl N-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]carbamate is Cc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1NC(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl N-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]carbamate?
The InChIKey is XIJWXNDTEJHFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2F3N2O3/c1-12(2)11-31-20(30)28-18-6-14(5-4-13(18)3)19-10-21(32-29-19,22(25,26)27)15-7-16(23)9-17(24)8-15/h4-9,12H,10-11H2,1-3H3,(H,28,30).
What are the key properties of 2-methylpropyl N-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]carbamate?
2-methylpropyl N-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]carbamate has a molecular weight of 489.32 g/mol, XLogP of 7.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]carbamate is sourced from PubChem (CID 59355657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).