3-[4-[5-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-oxane]-1-yl]sulfonylphenyl]-4H-1,2,4-oxadiazol-5-one

C27H22F3N3O5S — CID 135924048

IUPAC3-[4-[5-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-oxane]-1-yl]sulfonylphenyl]-4H-1,2,4-oxadiazol-5-one
SMILESO=c1[nH]c(-c2ccc(S(=O)(=O)N3CC4(CCOCC4)c4cc(-c5ccc(C(F)(F)F)cc5)ccc43)cc2)no1
InChIInChI=1S/C27H22F3N3O5S/c28-27(29,30)20-6-1-17(2-7-20)19-5-10-23-22(15-19)26(11-13-37-14-12-26)16-33(23)39(35,36)21-8-3-18(4-9-21)24-31-25(34)38-32-24/h1-10,15H,11-14,16H2,(H,31,32,34)
InChIKeyWNCXMJDTTHWSCI-UHFFFAOYSA-N
MW557.55 g/mol
LogP4.97
Rot. Bonds4

About 3-[4-[5-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-oxane]-1-yl]sulfonylphenyl]-4H-1,2,4-oxadiazol-5-one

3-[4-[5-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-oxane]-1-yl]sulfonylphenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 135924048) has the molecular formula C27H22F3N3O5S and a molecular weight of 557.55 g/mol. Its IUPAC name is 3-[4-[5-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-oxane]-1-yl]sulfonylphenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[4-[5-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-oxane]-1-yl]sulfonylphenyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID135924048
Molecular FormulaC27H22F3N3O5S
Molecular Weight557.55 g/mol
Exact Mass557.12
IUPAC Name3-[4-[5-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-oxane]-1-yl]sulfonylphenyl]-4H-1,2,4-oxadiazol-5-one
SMILESO=c1[nH]c(-c2ccc(S(=O)(=O)N3CC4(CCOCC4)c4cc(-c5ccc(C(F)(F)F)cc5)ccc43)cc2)no1
InChIInChI=1S/C27H22F3N3O5S/c28-27(29,30)20-6-1-17(2-7-20)19-5-10-23-22(15-19)26(11-13-37-14-12-26)16-33(23)39(35,36)21-8-3-18(4-9-21)24-31-25(34)38-32-24/h1-10,15H,11-14,16H2,(H,31,32,34)
InChIKeyWNCXMJDTTHWSCI-UHFFFAOYSA-N
XLogP4.97
TPSA105.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.55
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

CID 57992300
CID 57992300
CID 76698503
CID 76698503
3-[4-[[3,3-dimethyl-5-[4-(trifluoromethyl)phenyl]-2H-indol-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 135890410
3-{4'-Trifluoromethyl-6-[5-(4-trifluoromethyl-phenyl)-2,3-dihydro-indole-1-sulfonyl]-biphenyl-3-yl}-4H-[1,2,4]oxadiazol-5-one
CID 135924049
3-{4-[5-(4-trifluoromethyl-phenyl)-2,3-dihydro-indole-1-sulfonyl]-phenyl}-4H-[1,2,4]oxadiazol-5-one
CID 135924144
3-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-fluorophenyl]-4H-1,2,4-oxadiazol-5-one
CID 135926490
N'-hydroxy-4-[5-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-oxane]-1-yl]sulfanylbenzenecarboximidamide
CID 143690494
N'-hydroxy-4-[5-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-oxane]-1-yl]sulfonylbenzenecarboximidamide
CID 152775565
4-[5-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-oxane]-1-yl]sulfonylaniline
CID 154560134

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-oxane]-1-yl]sulfonylphenyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[4-[5-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-oxane]-1-yl]sulfonylphenyl]-4H-1,2,4-oxadiazol-5-one (CID 135924048) is 3-[4-[5-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-oxane]-1-yl]sulfonylphenyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[4-[5-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-oxane]-1-yl]sulfonylphenyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[4-[5-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-oxane]-1-yl]sulfonylphenyl]-4H-1,2,4-oxadiazol-5-one is O=c1[nH]c(-c2ccc(S(=O)(=O)N3CC4(CCOCC4)c4cc(-c5ccc(C(F)(F)F)cc5)ccc43)cc2)no1.
What is the InChIKey of 3-[4-[5-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-oxane]-1-yl]sulfonylphenyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is WNCXMJDTTHWSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N3O5S/c28-27(29,30)20-6-1-17(2-7-20)19-5-10-23-22(15-19)26(11-13-37-14-12-26)16-33(23)39(35,36)21-8-3-18(4-9-21)24-31-25(34)38-32-24/h1-10,15H,11-14,16H2,(H,31,32,34).
What are the key properties of 3-[4-[5-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-oxane]-1-yl]sulfonylphenyl]-4H-1,2,4-oxadiazol-5-one?
3-[4-[5-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-oxane]-1-yl]sulfonylphenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 557.55 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-oxane]-1-yl]sulfonylphenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 135924048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).