1'-[2-[4-(3-methylsulfonyloxetan-3-yl)-3-(trifluoromethyl)phenoxy]ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile

C26H26F3N3O5S — CID 168996645

IUPAC1'-[2-[4-(3-methylsulfonyloxetan-3-yl)-3-(trifluoromethyl)phenoxy]ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile
SMILESCS(=O)(=O)C1(c2ccc(OCCN3CCC4(CC3)C(=O)Nc3ccc(C#N)cc34)cc2C(F)(F)F)COC1
InChIInChI=1S/C26H26F3N3O5S/c1-38(34,35)25(15-36-16-25)19-4-3-18(13-20(19)26(27,28)29)37-11-10-32-8-6-24(7-9-32)21-12-17(14-30)2-5-22(21)31-23(24)33/h2-5,12-13H,6-11,15-16H2,1H3,(H,31,33)
InChIKeyFDNAKLNFDSCQEV-UHFFFAOYSA-N
MW549.57 g/mol
LogP3.21
Rot. Bonds6

About 1'-[2-[4-(3-methylsulfonyloxetan-3-yl)-3-(trifluoromethyl)phenoxy]ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile

1'-[2-[4-(3-methylsulfonyloxetan-3-yl)-3-(trifluoromethyl)phenoxy]ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile (PubChem CID 168996645) has the molecular formula C26H26F3N3O5S and a molecular weight of 549.57 g/mol. Its IUPAC name is 1'-[2-[4-(3-methylsulfonyloxetan-3-yl)-3-(trifluoromethyl)phenoxy]ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile.

Molecular Properties

Compound Name1'-[2-[4-(3-methylsulfonyloxetan-3-yl)-3-(trifluoromethyl)phenoxy]ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile
PubChem CID168996645
Molecular FormulaC26H26F3N3O5S
Molecular Weight549.57 g/mol
Exact Mass549.15
IUPAC Name1'-[2-[4-(3-methylsulfonyloxetan-3-yl)-3-(trifluoromethyl)phenoxy]ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile
SMILESCS(=O)(=O)C1(c2ccc(OCCN3CCC4(CC3)C(=O)Nc3ccc(C#N)cc34)cc2C(F)(F)F)COC1
InChIInChI=1S/C26H26F3N3O5S/c1-38(34,35)25(15-36-16-25)19-4-3-18(13-20(19)26(27,28)29)37-11-10-32-8-6-24(7-9-32)21-12-17(14-30)2-5-22(21)31-23(24)33/h2-5,12-13H,6-11,15-16H2,1H3,(H,31,33)
InChIKeyFDNAKLNFDSCQEV-UHFFFAOYSA-N
XLogP3.21
TPSA108.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.57
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1'-[2-[4-(1-methylsulfonylcyclobutyl)phenoxy]ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile
CID 168998121
1'-[2-[4-[(1S)-1-methylsulfonylethyl]phenoxy]ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile
CID 168997228
1'-[2-(4-aminophenoxy)ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile
CID 168997467
1'-[2-[3-(1-fluoropropyl)-4-methylsulfonylphenoxy]ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile
CID 170118857
N-[[5-[2-(5-cyano-2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)ethoxy]-2-methyl-3-(trifluoromethyl)phenyl]methyl]formamide
CID 168997772
2-oxo-1'-[2-[(2-oxo-1-propan-2-yl-3H-indol-5-yl)oxy]ethyl]spiro[1H-indole-3,4'-piperidine]-5-carbonitrile
CID 168997797
3-[4-(3-methylbutoxy)-2-(trifluoromethyl)phenyl]-3-methylsulfonyloxetane
CID 168997080
5-chloro-1'-[2-[3-(difluoromethyl)-4-methylsulfonylphenoxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one
CID 168997251
1'-[(2S)-1-(3,5-difluoro-4-methylsulfonylphenoxy)propan-2-yl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile
CID 168997149
5-chloro-1'-[2-[4-(3-methylsulfonylpropylsulfonyl)phenoxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one
CID 168996460
5-chloro-1'-[2-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one
CID 168997481
5-chloro-1'-[2-[3-[(1S)-1,2-difluoroethyl]-4-methylsulfonylphenoxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one
CID 168998491

Frequently Asked Questions

What is the IUPAC name of 1'-[2-[4-(3-methylsulfonyloxetan-3-yl)-3-(trifluoromethyl)phenoxy]ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile?
The IUPAC name of 1'-[2-[4-(3-methylsulfonyloxetan-3-yl)-3-(trifluoromethyl)phenoxy]ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile (CID 168996645) is 1'-[2-[4-(3-methylsulfonyloxetan-3-yl)-3-(trifluoromethyl)phenoxy]ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile.
What is the SMILES notation for 1'-[2-[4-(3-methylsulfonyloxetan-3-yl)-3-(trifluoromethyl)phenoxy]ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile?
The canonical SMILES for 1'-[2-[4-(3-methylsulfonyloxetan-3-yl)-3-(trifluoromethyl)phenoxy]ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile is CS(=O)(=O)C1(c2ccc(OCCN3CCC4(CC3)C(=O)Nc3ccc(C#N)cc34)cc2C(F)(F)F)COC1.
What is the InChIKey of 1'-[2-[4-(3-methylsulfonyloxetan-3-yl)-3-(trifluoromethyl)phenoxy]ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile?
The InChIKey is FDNAKLNFDSCQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O5S/c1-38(34,35)25(15-36-16-25)19-4-3-18(13-20(19)26(27,28)29)37-11-10-32-8-6-24(7-9-32)21-12-17(14-30)2-5-22(21)31-23(24)33/h2-5,12-13H,6-11,15-16H2,1H3,(H,31,33).
What are the key properties of 1'-[2-[4-(3-methylsulfonyloxetan-3-yl)-3-(trifluoromethyl)phenoxy]ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile?
1'-[2-[4-(3-methylsulfonyloxetan-3-yl)-3-(trifluoromethyl)phenoxy]ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile has a molecular weight of 549.57 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-[4-(3-methylsulfonyloxetan-3-yl)-3-(trifluoromethyl)phenoxy]ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile is sourced from PubChem (CID 168996645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).