N'-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-N-(2,2,2-trifluoroethyl)butanediamide

C23H19Cl2F6N3O3 — CID 169227821

IUPACN'-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-N-(2,2,2-trifluoroethyl)butanediamide
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1NC(=O)CCC(=O)NCC(F)(F)F
InChIInChI=1S/C23H19Cl2F6N3O3/c1-12-6-13(2-3-17(12)33-20(36)5-4-19(35)32-11-22(26,27)28)18-10-21(37-34-18,23(29,30)31)14-7-15(24)9-16(25)8-14/h2-3,6-9H,4-5,10-11H2,1H3,(H,32,35)(H,33,36)
InChIKeyMIFVHNBFTOUDPL-UHFFFAOYSA-N
MW570.32 g/mol
LogP6.28
Rot. Bonds7

About N'-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-N-(2,2,2-trifluoroethyl)butanediamide

N'-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-N-(2,2,2-trifluoroethyl)butanediamide (PubChem CID 169227821) has the molecular formula C23H19Cl2F6N3O3 and a molecular weight of 570.32 g/mol. Its IUPAC name is N'-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-N-(2,2,2-trifluoroethyl)butanediamide.

Molecular Properties

Compound NameN'-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-N-(2,2,2-trifluoroethyl)butanediamide
PubChem CID169227821
Molecular FormulaC23H19Cl2F6N3O3
Molecular Weight570.32 g/mol
Exact Mass569.07
IUPAC NameN'-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-N-(2,2,2-trifluoroethyl)butanediamide
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1NC(=O)CCC(=O)NCC(F)(F)F
InChIInChI=1S/C23H19Cl2F6N3O3/c1-12-6-13(2-3-17(12)33-20(36)5-4-19(35)32-11-22(26,27)28)18-10-21(37-34-18,23(29,30)31)14-7-15(24)9-16(25)8-14/h2-3,6-9H,4-5,10-11H2,1H3,(H,32,35)(H,33,36)
InChIKeyMIFVHNBFTOUDPL-UHFFFAOYSA-N
XLogP6.28
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.32
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 71470636
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-N-propanoylbenzamide
CID 155456369
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]benzamide
CID 25216898
N-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3,3,3-trifluoropropane-1-sulfonamide
CID 169227807
4-[5-(3,5-dichlorophenyl)-5-(2,2,2-trifluoroethyl)-4H-1,2-oxazol-3-yl]-N'-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-2-methylbenzohydrazide
CID 178131410
4-[(5S)-5-(3-chlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide
CID 178047500
methyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate
CID 59563501
ethyl N-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]carbamate
CID 59355650
5-(3,5-dichlorophenyl)-3-(4-fluoro-3-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
CID 58223544
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2,2,2-trifluoroethoxymethyl)benzamide
CID 25217023
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid;hydrochloride
CID 87260577
ethane;methyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate
CID 143943224

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]-N-(2,2,2-trifluoroethyl)butanediamide?
The IUPAC name of N'-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-N-(2,2,2-trifluoroethyl)butanediamide (CID 169227821) is N'-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-N-(2,2,2-trifluoroethyl)butanediamide.
What is the SMILES notation for N'-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-N-(2,2,2-trifluoroethyl)butanediamide?
The canonical SMILES for N'-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-N-(2,2,2-trifluoroethyl)butanediamide is Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1NC(=O)CCC(=O)NCC(F)(F)F.
What is the InChIKey of N'-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-N-(2,2,2-trifluoroethyl)butanediamide?
The InChIKey is MIFVHNBFTOUDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2F6N3O3/c1-12-6-13(2-3-17(12)33-20(36)5-4-19(35)32-11-22(26,27)28)18-10-21(37-34-18,23(29,30)31)14-7-15(24)9-16(25)8-14/h2-3,6-9H,4-5,10-11H2,1H3,(H,32,35)(H,33,36).
What are the key properties of N'-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-N-(2,2,2-trifluoroethyl)butanediamide?
N'-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-N-(2,2,2-trifluoroethyl)butanediamide has a molecular weight of 570.32 g/mol, XLogP of 6.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 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]-N-(2,2,2-trifluoroethyl)butanediamide is sourced from PubChem (CID 169227821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).