4-[5-(3,5-dichlorophenyl)-4-(2,2-difluoroethoxyimino)-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methyl-N-(thietan-3-yl)benzamide

C23H18Cl2F5N3O3S — CID 87233109

IUPAC4-[5-(3,5-dichlorophenyl)-4-(2,2-difluoroethoxyimino)-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methyl-N-(thietan-3-yl)benzamide
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2=NOCC(F)F)ccc1C(=O)NC1CSC1
InChIInChI=1S/C23H18Cl2F5N3O3S/c1-11-4-12(2-3-17(11)21(34)31-16-9-37-10-16)19-20(33-35-8-18(26)27)22(36-32-19,23(28,29)30)13-5-14(24)7-15(25)6-13/h2-7,16,18H,8-10H2,1H3,(H,31,34)
InChIKeyVIMGKTVNZQKRRB-UHFFFAOYSA-N
MW582.38 g/mol
LogP5.98
Rot. Bonds7

About 4-[5-(3,5-dichlorophenyl)-4-(2,2-difluoroethoxyimino)-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methyl-N-(thietan-3-yl)benzamide

4-[5-(3,5-dichlorophenyl)-4-(2,2-difluoroethoxyimino)-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methyl-N-(thietan-3-yl)benzamide (PubChem CID 87233109) has the molecular formula C23H18Cl2F5N3O3S and a molecular weight of 582.38 g/mol. Its IUPAC name is 4-[5-(3,5-dichlorophenyl)-4-(2,2-difluoroethoxyimino)-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methyl-N-(thietan-3-yl)benzamide.

Molecular Properties

Compound Name4-[5-(3,5-dichlorophenyl)-4-(2,2-difluoroethoxyimino)-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methyl-N-(thietan-3-yl)benzamide
PubChem CID87233109
Molecular FormulaC23H18Cl2F5N3O3S
Molecular Weight582.38 g/mol
Exact Mass581.04
IUPAC Name4-[5-(3,5-dichlorophenyl)-4-(2,2-difluoroethoxyimino)-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methyl-N-(thietan-3-yl)benzamide
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2=NOCC(F)F)ccc1C(=O)NC1CSC1
InChIInChI=1S/C23H18Cl2F5N3O3S/c1-11-4-12(2-3-17(11)21(34)31-16-9-37-10-16)19-20(33-35-8-18(26)27)22(36-32-19,23(28,29)30)13-5-14(24)7-15(25)6-13/h2-7,16,18H,8-10H2,1H3,(H,31,34)
InChIKeyVIMGKTVNZQKRRB-UHFFFAOYSA-N
XLogP5.98
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.38
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(thietan-3-yl)benzamide
CID 53355387
tert-butyl 4-[5-(3,5-dichlorophenyl)-4-oxo-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoate
CID 58525734
4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methyl-N-(thietan-3-yl)benzamide
CID 118388830
4-[5-(4-bromo-3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(thietan-3-yl)benzamide
CID 118219264
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(thian-3-yl)benzamide
CID 175263869
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2,2-dihydroxythietan-3-yl)-2-methylbenzamide
CID 134588412
4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(oxetan-3-yl)benzamide
CID 54761563
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2-oxooxathiolan-4-yl)benzamide
CID 53241200
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[3-oxo-2-(2,2,2-trifluoroethyl)oxazinan-5-yl]benzamide
CID 123689308
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(Z)-ethoxyiminomethyl]-2-methylbenzamide
CID 136625629
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2,2,2-trifluoroethoxymethyl)benzamide
CID 25217023
4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-sulfanylbutanoyl]-2-methyl-N-(thietan-3-yl)benzamide
CID 89444270

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dichlorophenyl)-4-(2,2-difluoroethoxyimino)-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methyl-N-(thietan-3-yl)benzamide?
The IUPAC name of 4-[5-(3,5-dichlorophenyl)-4-(2,2-difluoroethoxyimino)-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methyl-N-(thietan-3-yl)benzamide (CID 87233109) is 4-[5-(3,5-dichlorophenyl)-4-(2,2-difluoroethoxyimino)-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methyl-N-(thietan-3-yl)benzamide.
What is the SMILES notation for 4-[5-(3,5-dichlorophenyl)-4-(2,2-difluoroethoxyimino)-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methyl-N-(thietan-3-yl)benzamide?
The canonical SMILES for 4-[5-(3,5-dichlorophenyl)-4-(2,2-difluoroethoxyimino)-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methyl-N-(thietan-3-yl)benzamide is Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2=NOCC(F)F)ccc1C(=O)NC1CSC1.
What is the InChIKey of 4-[5-(3,5-dichlorophenyl)-4-(2,2-difluoroethoxyimino)-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methyl-N-(thietan-3-yl)benzamide?
The InChIKey is VIMGKTVNZQKRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2F5N3O3S/c1-11-4-12(2-3-17(11)21(34)31-16-9-37-10-16)19-20(33-35-8-18(26)27)22(36-32-19,23(28,29)30)13-5-14(24)7-15(25)6-13/h2-7,16,18H,8-10H2,1H3,(H,31,34).
What are the key properties of 4-[5-(3,5-dichlorophenyl)-4-(2,2-difluoroethoxyimino)-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methyl-N-(thietan-3-yl)benzamide?
4-[5-(3,5-dichlorophenyl)-4-(2,2-difluoroethoxyimino)-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methyl-N-(thietan-3-yl)benzamide has a molecular weight of 582.38 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,5-dichlorophenyl)-4-(2,2-difluoroethoxyimino)-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methyl-N-(thietan-3-yl)benzamide is sourced from PubChem (CID 87233109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).