tert-butyl N-[(1S,3R)-7-(3-cyano-5-fluorophenoxy)-3-hydroxy-4-(trifluoromethylsulfonimidoyl)-2,3-dihydro-1H-inden-1-yl]carbamate

C22H21F4N3O5S — CID 139494182

IUPACtert-butyl N-[(1S,3R)-7-(3-cyano-5-fluorophenoxy)-3-hydroxy-4-(trifluoromethylsulfonimidoyl)-2,3-dihydro-1H-inden-1-yl]carbamate
SMILES[H]N=S(=O)(c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)C[C@@H]2NC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C22H21F4N3O5S/c1-21(2,3)34-20(31)29-14-9-15(30)19-17(35(28,32)22(24,25)26)5-4-16(18(14)19)33-13-7-11(10-27)6-12(23)8-13/h4-8,14-15,28,30H,9H2,1-3H3,(H,29,31)/t14-,15+,35?/m0/s1
InChIKeyVJXZALZTNAFXFJ-WLLUQGSSSA-N
MW515.49 g/mol
LogP5.42
Rot. Bonds4

About tert-butyl N-[(1S,3R)-7-(3-cyano-5-fluorophenoxy)-3-hydroxy-4-(trifluoromethylsulfonimidoyl)-2,3-dihydro-1H-inden-1-yl]carbamate

tert-butyl N-[(1S,3R)-7-(3-cyano-5-fluorophenoxy)-3-hydroxy-4-(trifluoromethylsulfonimidoyl)-2,3-dihydro-1H-inden-1-yl]carbamate (PubChem CID 139494182) has the molecular formula C22H21F4N3O5S and a molecular weight of 515.49 g/mol. Its IUPAC name is tert-butyl N-[(1S,3R)-7-(3-cyano-5-fluorophenoxy)-3-hydroxy-4-(trifluoromethylsulfonimidoyl)-2,3-dihydro-1H-inden-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,3R)-7-(3-cyano-5-fluorophenoxy)-3-hydroxy-4-(trifluoromethylsulfonimidoyl)-2,3-dihydro-1H-inden-1-yl]carbamate
PubChem CID139494182
Molecular FormulaC22H21F4N3O5S
Molecular Weight515.49 g/mol
Exact Mass515.11
IUPAC Nametert-butyl N-[(1S,3R)-7-(3-cyano-5-fluorophenoxy)-3-hydroxy-4-(trifluoromethylsulfonimidoyl)-2,3-dihydro-1H-inden-1-yl]carbamate
SMILES[H]N=S(=O)(c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)C[C@@H]2NC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C22H21F4N3O5S/c1-21(2,3)34-20(31)29-14-9-15(30)19-17(35(28,32)22(24,25)26)5-4-16(18(14)19)33-13-7-11(10-27)6-12(23)8-13/h4-8,14-15,28,30H,9H2,1-3H3,(H,29,31)/t14-,15+,35?/m0/s1
InChIKeyVJXZALZTNAFXFJ-WLLUQGSSSA-N
XLogP5.42
TPSA132.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.49
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[(3S)-3-amino-1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy]-5-fluorobenzonitrile
CID 138638150
3-fluoro-5-[[(1R,3R)-3-fluoro-1-hydroxy-7-methylsulfonyl-2,3-dihydro-1H-inden-4-yl]oxy]benzonitrile
CID 122506385
3-fluoro-5-[[(6S)-6-hydroxy-5-methylsulfonyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]oxy]benzonitrile
CID 134254599
3-[[2,2-difluoro-1-oxo-7-(trifluoromethylsulfonimidoyl)-3H-inden-4-yl]oxy]-5-fluorobenzonitrile
CID 122506373
(E)-3-[3-(3-cyano-5-fluorophenoxy)-2-methyl-6-(trifluoromethylsulfonyl)phenyl]-N-methylprop-2-enamide
CID 122506197
methyl 3-[3-(3-cyano-5-fluorophenoxy)-2-methyl-6-(trifluoromethylsulfonyl)phenyl]prop-2-enoate
CID 123401438
3-[(3,3-difluoro-1-hydroxy-7-methylsulfonyl-1,2-dihydroinden-4-yl)oxy]-5-fluorobenzonitrile
CID 123845488
3-[[(1S,3R)-2,3-difluoro-1-hydroxy-7-methylsulfonyl-2,3-dihydro-1H-inden-4-yl]oxy]-5-fluorobenzonitrile
CID 145281015
3-[[(1S)-2,2-difluoro-1-hydroxy-7-propan-2-ylsulfonyl-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 164715202
(S)-N-[4-(3-cyano-5-fluorophenoxy)-2-fluoro-7-(trifluoromethylsulfonyl)-2,3-dihydroindol-1-yl]-2-methylpropane-2-sulfinamide
CID 150845099
[7-(3-cyano-5-fluorophenoxy)-1,2-difluoro-3-hydroxy-2,3-dihydro-1H-inden-4-yl]sulfonylazanium
CID 163561270
N-[7-(3-cyano-5-fluorophenoxy)-3-hydroxy-2,3-dihydro-1H-inden-4-yl]methanesulfonamide
CID 151454405

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,3R)-7-(3-cyano-5-fluorophenoxy)-3-hydroxy-4-(trifluoromethylsulfonimidoyl)-2,3-dihydro-1H-inden-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,3R)-7-(3-cyano-5-fluorophenoxy)-3-hydroxy-4-(trifluoromethylsulfonimidoyl)-2,3-dihydro-1H-inden-1-yl]carbamate (CID 139494182) is tert-butyl N-[(1S,3R)-7-(3-cyano-5-fluorophenoxy)-3-hydroxy-4-(trifluoromethylsulfonimidoyl)-2,3-dihydro-1H-inden-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,3R)-7-(3-cyano-5-fluorophenoxy)-3-hydroxy-4-(trifluoromethylsulfonimidoyl)-2,3-dihydro-1H-inden-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,3R)-7-(3-cyano-5-fluorophenoxy)-3-hydroxy-4-(trifluoromethylsulfonimidoyl)-2,3-dihydro-1H-inden-1-yl]carbamate is [H]N=S(=O)(c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)C[C@@H]2NC(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of tert-butyl N-[(1S,3R)-7-(3-cyano-5-fluorophenoxy)-3-hydroxy-4-(trifluoromethylsulfonimidoyl)-2,3-dihydro-1H-inden-1-yl]carbamate?
The InChIKey is VJXZALZTNAFXFJ-WLLUQGSSSA-N. The full InChI is InChI=1S/C22H21F4N3O5S/c1-21(2,3)34-20(31)29-14-9-15(30)19-17(35(28,32)22(24,25)26)5-4-16(18(14)19)33-13-7-11(10-27)6-12(23)8-13/h4-8,14-15,28,30H,9H2,1-3H3,(H,29,31)/t14-,15+,35?/m0/s1.
What are the key properties of tert-butyl N-[(1S,3R)-7-(3-cyano-5-fluorophenoxy)-3-hydroxy-4-(trifluoromethylsulfonimidoyl)-2,3-dihydro-1H-inden-1-yl]carbamate?
tert-butyl N-[(1S,3R)-7-(3-cyano-5-fluorophenoxy)-3-hydroxy-4-(trifluoromethylsulfonimidoyl)-2,3-dihydro-1H-inden-1-yl]carbamate has a molecular weight of 515.49 g/mol, XLogP of 5.42, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,3R)-7-(3-cyano-5-fluorophenoxy)-3-hydroxy-4-(trifluoromethylsulfonimidoyl)-2,3-dihydro-1H-inden-1-yl]carbamate is sourced from PubChem (CID 139494182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).