1-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfanyl-5,5,5-trifluoropentan-2-one

C22H20Cl2F3NO2S — CID 147310125

IUPAC1-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfanyl-5,5,5-trifluoropentan-2-one
SMILESCc1cc(C2=NOC(C)(c3cc(Cl)cc(Cl)c3)C2)ccc1SCC(=O)CCC(F)(F)F
InChIInChI=1S/C22H20Cl2F3NO2S/c1-13-7-14(3-4-20(13)31-12-18(29)5-6-22(25,26)27)19-11-21(2,30-28-19)15-8-16(23)10-17(24)9-15/h3-4,7-10H,5-6,11-12H2,1-2H3
InChIKeyCXUIFMBEHPWGGX-UHFFFAOYSA-N
MW490.37 g/mol
LogP7.35
Rot. Bonds7

About 1-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfanyl-5,5,5-trifluoropentan-2-one

1-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfanyl-5,5,5-trifluoropentan-2-one (PubChem CID 147310125) has the molecular formula C22H20Cl2F3NO2S and a molecular weight of 490.37 g/mol. Its IUPAC name is 1-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfanyl-5,5,5-trifluoropentan-2-one.

Molecular Properties

Compound Name1-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfanyl-5,5,5-trifluoropentan-2-one
PubChem CID147310125
Molecular FormulaC22H20Cl2F3NO2S
Molecular Weight490.37 g/mol
Exact Mass489.05
IUPAC Name1-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfanyl-5,5,5-trifluoropentan-2-one
SMILESCc1cc(C2=NOC(C)(c3cc(Cl)cc(Cl)c3)C2)ccc1SCC(=O)CCC(F)(F)F
InChIInChI=1S/C22H20Cl2F3NO2S/c1-13-7-14(3-4-20(13)31-12-18(29)5-6-22(25,26)27)19-11-21(2,30-28-19)15-8-16(23)10-17(24)9-15/h3-4,7-10H,5-6,11-12H2,1-2H3
InChIKeyCXUIFMBEHPWGGX-UHFFFAOYSA-N
XLogP7.35
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.37
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]sulfanyl-5,5,5-trifluoropentan-2-one
CID 149219857
2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfanylacetic acid
CID 86715965
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
tert-butyl 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfanylacetate
CID 86715968
4-[2-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-oxoethyl]-1-(2,2,2-trifluoroethyl)piperazine-2,6-dione
CID 118052654
methyl 4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoate
CID 58338620
[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]methanamine
CID 59407423
4-[5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-(2,2,2-trifluoroethyl)benzoic acid
CID 118052673
4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-N-(ethylcarbamoyl)-2-methylbenzamide
CID 59363948
4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid;methane;methyl 4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoate
CID 158222560
4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methyl-N-(1-oxothietan-3-yl)benzamide
CID 123345182
4-[(5S)-5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-N-[2-(ethylamino)-2-oxoethyl]-2-methylbenzamide
CID 58182787

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfanyl-5,5,5-trifluoropentan-2-one?
The IUPAC name of 1-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfanyl-5,5,5-trifluoropentan-2-one (CID 147310125) is 1-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfanyl-5,5,5-trifluoropentan-2-one.
What is the SMILES notation for 1-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfanyl-5,5,5-trifluoropentan-2-one?
The canonical SMILES for 1-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfanyl-5,5,5-trifluoropentan-2-one is Cc1cc(C2=NOC(C)(c3cc(Cl)cc(Cl)c3)C2)ccc1SCC(=O)CCC(F)(F)F.
What is the InChIKey of 1-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfanyl-5,5,5-trifluoropentan-2-one?
The InChIKey is CXUIFMBEHPWGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2F3NO2S/c1-13-7-14(3-4-20(13)31-12-18(29)5-6-22(25,26)27)19-11-21(2,30-28-19)15-8-16(23)10-17(24)9-15/h3-4,7-10H,5-6,11-12H2,1-2H3.
What are the key properties of 1-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfanyl-5,5,5-trifluoropentan-2-one?
1-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfanyl-5,5,5-trifluoropentan-2-one has a molecular weight of 490.37 g/mol, XLogP of 7.35, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfanyl-5,5,5-trifluoropentan-2-one is sourced from PubChem (CID 147310125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).