6-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1'-(2-methylsulfonylacetyl)spiro[2H-isoindole-3,3'-azetidine]-1-one

C24H17Cl2F6N3O5S — CID 66554837

IUPAC6-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1'-(2-methylsulfonylacetyl)spiro[2H-isoindole-3,3'-azetidine]-1-one
SMILESCS(=O)(=O)CC(=O)N1CC2(C1)NC(=O)c1cc(C3=NOC(c4cc(Cl)c(Cl)c(C(F)(F)F)c4)(C(F)(F)F)C3)ccc12
InChIInChI=1S/C24H17Cl2F6N3O5S/c1-41(38,39)8-18(36)35-9-21(10-35)14-3-2-11(4-13(14)20(37)33-21)17-7-22(40-34-17,24(30,31)32)12-5-15(23(27,28)29)19(26)16(25)6-12/h2-6H,7-10H2,1H3,(H,33,37)
InChIKeyHLVDHTMJMQFLNR-UHFFFAOYSA-N
MW644.38 g/mol
LogP4.42
Rot. Bonds4

About 6-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1'-(2-methylsulfonylacetyl)spiro[2H-isoindole-3,3'-azetidine]-1-one

6-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1'-(2-methylsulfonylacetyl)spiro[2H-isoindole-3,3'-azetidine]-1-one (PubChem CID 66554837) has the molecular formula C24H17Cl2F6N3O5S and a molecular weight of 644.38 g/mol. Its IUPAC name is 6-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1'-(2-methylsulfonylacetyl)spiro[2H-isoindole-3,3'-azetidine]-1-one.

Molecular Properties

Compound Name6-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1'-(2-methylsulfonylacetyl)spiro[2H-isoindole-3,3'-azetidine]-1-one
PubChem CID66554837
Molecular FormulaC24H17Cl2F6N3O5S
Molecular Weight644.38 g/mol
Exact Mass643.02
IUPAC Name6-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1'-(2-methylsulfonylacetyl)spiro[2H-isoindole-3,3'-azetidine]-1-one
SMILESCS(=O)(=O)CC(=O)N1CC2(C1)NC(=O)c1cc(C3=NOC(c4cc(Cl)c(Cl)c(C(F)(F)F)c4)(C(F)(F)F)C3)ccc12
InChIInChI=1S/C24H17Cl2F6N3O5S/c1-41(38,39)8-18(36)35-9-21(10-35)14-3-2-11(4-13(14)20(37)33-21)17-7-22(40-34-17,24(30,31)32)12-5-15(23(27,28)29)19(26)16(25)6-12/h2-6H,7-10H2,1H3,(H,33,37)
InChIKeyHLVDHTMJMQFLNR-UHFFFAOYSA-N
XLogP4.42
TPSA105.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.38
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1'-(2-methylsulfonylacetyl)spiro[2H-isoindole-3,3'-azetidine]-1-one with MolForge

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Related Compounds

1-[6-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylsulfonylethanone
CID 66554482
6-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1'-(cyclopropanecarbonyl)spiro[2H-isoindole-3,3'-azetidine]-1-one
CID 88879681
1-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-hydroxy-2-methylpropan-1-one
CID 87127040
1-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-2-hydroxyethanone
CID 57489467
1-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropan-1-one
CID 56654058
tert-butyl 3-[4-[(5S)-5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-hydroxyazetidine-1-carboxylate
CID 71680482
1-[2-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-hydroxyazetidin-1-yl]-2-methylpropan-1-one
CID 88920721
1-[3-[5-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-pyridinyl]-3-fluoroazetidin-1-yl]-2-methylsulfonylethanone
CID 123422178
cyclobutyl-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-hydroxyazetidin-1-yl]methanone
CID 57489452
N-[3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]cyclobutyl]-2-methylsulfonylacetamide
CID 86707802
1-[2-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropan-1-one
CID 154385157
1'-(2-cyclopropylacetyl)-6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[2-benzofuran-3,3'-azetidine]-1-one
CID 66556026

Frequently Asked Questions

What is the IUPAC name of 6-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1'-(2-methylsulfonylacetyl)spiro[2H-isoindole-3,3'-azetidine]-1-one?
The IUPAC name of 6-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1'-(2-methylsulfonylacetyl)spiro[2H-isoindole-3,3'-azetidine]-1-one (CID 66554837) is 6-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1'-(2-methylsulfonylacetyl)spiro[2H-isoindole-3,3'-azetidine]-1-one.
What is the SMILES notation for 6-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1'-(2-methylsulfonylacetyl)spiro[2H-isoindole-3,3'-azetidine]-1-one?
The canonical SMILES for 6-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1'-(2-methylsulfonylacetyl)spiro[2H-isoindole-3,3'-azetidine]-1-one is CS(=O)(=O)CC(=O)N1CC2(C1)NC(=O)c1cc(C3=NOC(c4cc(Cl)c(Cl)c(C(F)(F)F)c4)(C(F)(F)F)C3)ccc12.
What is the InChIKey of 6-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1'-(2-methylsulfonylacetyl)spiro[2H-isoindole-3,3'-azetidine]-1-one?
The InChIKey is HLVDHTMJMQFLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2F6N3O5S/c1-41(38,39)8-18(36)35-9-21(10-35)14-3-2-11(4-13(14)20(37)33-21)17-7-22(40-34-17,24(30,31)32)12-5-15(23(27,28)29)19(26)16(25)6-12/h2-6H,7-10H2,1H3,(H,33,37).
What are the key properties of 6-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1'-(2-methylsulfonylacetyl)spiro[2H-isoindole-3,3'-azetidine]-1-one?
6-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1'-(2-methylsulfonylacetyl)spiro[2H-isoindole-3,3'-azetidine]-1-one has a molecular weight of 644.38 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1'-(2-methylsulfonylacetyl)spiro[2H-isoindole-3,3'-azetidine]-1-one is sourced from PubChem (CID 66554837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).