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

C21H16Cl3F3N2O2S — CID 71503996

IUPAC2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(3-methylthietan-3-yl)benzamide
SMILESCC1(NC(=O)c2ccc(C3=NOC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)cc2Cl)CSC1
InChIInChI=1S/C21H16Cl3F3N2O2S/c1-19(9-32-10-19)28-18(30)15-3-2-11(4-16(15)24)17-8-20(31-29-17,21(25,26)27)12-5-13(22)7-14(23)6-12/h2-7H,8-10H2,1H3,(H,28,30)
InChIKeyQEYPDYIVUFJXOV-UHFFFAOYSA-N
MW523.79 g/mol
LogP6.46
Rot. Bonds4

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

2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(3-methylthietan-3-yl)benzamide (PubChem CID 71503996) has the molecular formula C21H16Cl3F3N2O2S and a molecular weight of 523.79 g/mol. Its IUPAC name is 2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(3-methylthietan-3-yl)benzamide.

Molecular Properties

Compound Name2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(3-methylthietan-3-yl)benzamide
PubChem CID71503996
Molecular FormulaC21H16Cl3F3N2O2S
Molecular Weight523.79 g/mol
Exact Mass522.00
IUPAC Name2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(3-methylthietan-3-yl)benzamide
SMILESCC1(NC(=O)c2ccc(C3=NOC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)cc2Cl)CSC1
InChIInChI=1S/C21H16Cl3F3N2O2S/c1-19(9-32-10-19)28-18(30)15-3-2-11(4-16(15)24)17-8-20(31-29-17,21(25,26)27)12-5-13(22)7-14(23)6-12/h2-7H,8-10H2,1H3,(H,28,30)
InChIKeyQEYPDYIVUFJXOV-UHFFFAOYSA-N
XLogP6.46
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.79
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-N-(3-methylthietan-3-yl)-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzamide
CID 89419815
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
methyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate
CID 59563501
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
2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(3-methyl-2,4-dioxo-1,3-oxazolidin-5-yl)methyl]benzamide
CID 154628669
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2,2-dihydroxythietan-3-yl)-2-methylbenzamide
CID 134588412
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(thian-3-yl)benzamide
CID 175263869
N-[[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]propanamide
CID 25182822
methyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-phenylbenzoate
CID 66785131
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-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(3-methylthietan-3-yl)benzamide?
The IUPAC name of 2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(3-methylthietan-3-yl)benzamide (CID 71503996) is 2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(3-methylthietan-3-yl)benzamide.
What is the SMILES notation for 2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(3-methylthietan-3-yl)benzamide?
The canonical SMILES for 2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(3-methylthietan-3-yl)benzamide is CC1(NC(=O)c2ccc(C3=NOC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)cc2Cl)CSC1.
What is the InChIKey of 2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(3-methylthietan-3-yl)benzamide?
The InChIKey is QEYPDYIVUFJXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl3F3N2O2S/c1-19(9-32-10-19)28-18(30)15-3-2-11(4-16(15)24)17-8-20(31-29-17,21(25,26)27)12-5-13(22)7-14(23)6-12/h2-7H,8-10H2,1H3,(H,28,30).
What are the key properties of 2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(3-methylthietan-3-yl)benzamide?
2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(3-methylthietan-3-yl)benzamide has a molecular weight of 523.79 g/mol, XLogP of 6.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(3-methylthietan-3-yl)benzamide is sourced from PubChem (CID 71503996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).