2-methyl-N-(3-methylthietan-3-yl)-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzamide

C22H18Cl3F3N2O2S — CID 89419815

IUPAC2-methyl-N-(3-methylthietan-3-yl)-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzamide
SMILESCc1cc(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NC1(C)CSC1
InChIInChI=1S/C22H18Cl3F3N2O2S/c1-11-5-12(3-4-14(11)19(31)29-20(2)9-33-10-20)17-8-21(32-30-17,22(26,27)28)13-6-15(23)18(25)16(24)7-13/h3-7H,8-10H2,1-2H3,(H,29,31)
InChIKeyQMWHVJMLKPIEAQ-UHFFFAOYSA-N
MW537.82 g/mol
LogP6.77
Rot. Bonds4

About 2-methyl-N-(3-methylthietan-3-yl)-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzamide

2-methyl-N-(3-methylthietan-3-yl)-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzamide (PubChem CID 89419815) has the molecular formula C22H18Cl3F3N2O2S and a molecular weight of 537.82 g/mol. Its IUPAC name is 2-methyl-N-(3-methylthietan-3-yl)-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzamide.

Molecular Properties

Compound Name2-methyl-N-(3-methylthietan-3-yl)-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzamide
PubChem CID89419815
Molecular FormulaC22H18Cl3F3N2O2S
Molecular Weight537.82 g/mol
Exact Mass536.01
IUPAC Name2-methyl-N-(3-methylthietan-3-yl)-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzamide
SMILESCc1cc(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NC1(C)CSC1
InChIInChI=1S/C22H18Cl3F3N2O2S/c1-11-5-12(3-4-14(11)19(31)29-20(2)9-33-10-20)17-8-21(32-30-17,22(26,27)28)13-6-15(23)18(25)16(24)7-13/h3-7H,8-10H2,1-2H3,(H,29,31)
InChIKeyQMWHVJMLKPIEAQ-UHFFFAOYSA-N
XLogP6.77
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.82
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(3-methylthietan-3-yl)benzamide
CID 71503996
methyl N-[2-methyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoyl]carbamate
CID 86654471
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-(thietan-3-yl)benzamide
CID 53355387
1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-(3-methylthietan-3-yl)ethanone
CID 59563493
N-[(5R)-3-methoxy-5-methyl-5,6-dihydro-4H-oxazin-6-yl]-2-methyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzamide
CID 162605207
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid;hydrochloride
CID 87260577
4-[5-(3,5-dichloro-4-cyanophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid
CID 67246928
4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[[1-(trifluoromethyl)cyclopropyl]methylcarbamoyl]benzamide
CID 178068313
4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(1,2-oxazolidin-2-ium-4-yl)benzamide
CID 140907685
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(thian-3-yl)benzamide
CID 175263869
methyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate
CID 59563501

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(3-methylthietan-3-yl)-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzamide?
The IUPAC name of 2-methyl-N-(3-methylthietan-3-yl)-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzamide (CID 89419815) is 2-methyl-N-(3-methylthietan-3-yl)-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzamide.
What is the SMILES notation for 2-methyl-N-(3-methylthietan-3-yl)-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzamide?
The canonical SMILES for 2-methyl-N-(3-methylthietan-3-yl)-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzamide is Cc1cc(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NC1(C)CSC1.
What is the InChIKey of 2-methyl-N-(3-methylthietan-3-yl)-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzamide?
The InChIKey is QMWHVJMLKPIEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl3F3N2O2S/c1-11-5-12(3-4-14(11)19(31)29-20(2)9-33-10-20)17-8-21(32-30-17,22(26,27)28)13-6-15(23)18(25)16(24)7-13/h3-7H,8-10H2,1-2H3,(H,29,31).
What are the key properties of 2-methyl-N-(3-methylthietan-3-yl)-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzamide?
2-methyl-N-(3-methylthietan-3-yl)-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzamide has a molecular weight of 537.82 g/mol, XLogP of 6.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(3-methylthietan-3-yl)-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzamide is sourced from PubChem (CID 89419815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).