5-[3-[(1R)-1-amino-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-[2-[(3S)-7-[5-[4-ethoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-hydroxy-2,3-dihydro-1H-inden-4-yl]ethoxy]benzonitrile

C40H33F3N6O5 — CID 155420561

IUPAC5-[3-[(1R)-1-amino-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-[2-[(3S)-7-[5-[4-ethoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-hydroxy-2,3-dihydro-1H-inden-4-yl]ethoxy]benzonitrile
SMILESCCOc1ccc(-c2nc(-c3ccc(CCOc4ccc(-c5nc(-c6cccc7c6CC[C@H]7N)no5)cc4C#N)c4c3CC[C@@H]4O)no2)cc1C(F)(F)F
InChIInChI=1S/C40H33F3N6O5/c1-2-51-34-15-8-23(19-30(34)40(41,42)43)39-47-37(49-54-39)29-9-6-21(35-27(29)11-13-32(35)50)16-17-52-33-14-7-22(18-24(33)20-44)38-46-36(48-53-38)28-5-3-4-26-25(28)10-12-31(26)45/h3-9,14-15,18-19,31-32,50H,2,10-13,16-17,45H2,1H3/t31-,32+/m1/s1
InChIKeySYMBJQXNHHMYDZ-ZWXJPIIXSA-N
MW734.74 g/mol
LogP7.96
Rot. Bonds10

About 5-[3-[(1R)-1-amino-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-[2-[(3S)-7-[5-[4-ethoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-hydroxy-2,3-dihydro-1H-inden-4-yl]ethoxy]benzonitrile

5-[3-[(1R)-1-amino-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-[2-[(3S)-7-[5-[4-ethoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-hydroxy-2,3-dihydro-1H-inden-4-yl]ethoxy]benzonitrile (PubChem CID 155420561) has the molecular formula C40H33F3N6O5 and a molecular weight of 734.74 g/mol. Its IUPAC name is 5-[3-[(1R)-1-amino-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-[2-[(3S)-7-[5-[4-ethoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-hydroxy-2,3-dihydro-1H-inden-4-yl]ethoxy]benzonitrile.

Molecular Properties

Compound Name5-[3-[(1R)-1-amino-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-[2-[(3S)-7-[5-[4-ethoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-hydroxy-2,3-dihydro-1H-inden-4-yl]ethoxy]benzonitrile
PubChem CID155420561
Molecular FormulaC40H33F3N6O5
Molecular Weight734.74 g/mol
Exact Mass734.25
IUPAC Name5-[3-[(1R)-1-amino-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-[2-[(3S)-7-[5-[4-ethoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-hydroxy-2,3-dihydro-1H-inden-4-yl]ethoxy]benzonitrile
SMILESCCOc1ccc(-c2nc(-c3ccc(CCOc4ccc(-c5nc(-c6cccc7c6CC[C@H]7N)no5)cc4C#N)c4c3CC[C@@H]4O)no2)cc1C(F)(F)F
InChIInChI=1S/C40H33F3N6O5/c1-2-51-34-15-8-23(19-30(34)40(41,42)43)39-47-37(49-54-39)29-9-6-21(35-27(29)11-13-32(35)50)16-17-52-33-14-7-22(18-24(33)20-44)38-46-36(48-53-38)28-5-3-4-26-25(28)10-12-31(26)45/h3-9,14-15,18-19,31-32,50H,2,10-13,16-17,45H2,1H3/t31-,32+/m1/s1
InChIKeySYMBJQXNHHMYDZ-ZWXJPIIXSA-N
XLogP7.96
TPSA166.34 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500734.74
LogP ≤ 57.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 5-[3-[(1R)-1-amino-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-[2-[(3S)-7-[5-[4-ethoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-hydroxy-2,3-dihydro-1H-inden-4-yl]ethoxy]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1R)-1-amino-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-[2-[(3S)-7-[5-[4-ethoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-hydroxy-2,3-dihydro-1H-inden-4-yl]ethoxy]benzonitrile?
The IUPAC name of 5-[3-[(1R)-1-amino-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-[2-[(3S)-7-[5-[4-ethoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-hydroxy-2,3-dihydro-1H-inden-4-yl]ethoxy]benzonitrile (CID 155420561) is 5-[3-[(1R)-1-amino-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-[2-[(3S)-7-[5-[4-ethoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-hydroxy-2,3-dihydro-1H-inden-4-yl]ethoxy]benzonitrile.
What is the SMILES notation for 5-[3-[(1R)-1-amino-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-[2-[(3S)-7-[5-[4-ethoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-hydroxy-2,3-dihydro-1H-inden-4-yl]ethoxy]benzonitrile?
The canonical SMILES for 5-[3-[(1R)-1-amino-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-[2-[(3S)-7-[5-[4-ethoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-hydroxy-2,3-dihydro-1H-inden-4-yl]ethoxy]benzonitrile is CCOc1ccc(-c2nc(-c3ccc(CCOc4ccc(-c5nc(-c6cccc7c6CC[C@H]7N)no5)cc4C#N)c4c3CC[C@@H]4O)no2)cc1C(F)(F)F.
What is the InChIKey of 5-[3-[(1R)-1-amino-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-[2-[(3S)-7-[5-[4-ethoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-hydroxy-2,3-dihydro-1H-inden-4-yl]ethoxy]benzonitrile?
The InChIKey is SYMBJQXNHHMYDZ-ZWXJPIIXSA-N. The full InChI is InChI=1S/C40H33F3N6O5/c1-2-51-34-15-8-23(19-30(34)40(41,42)43)39-47-37(49-54-39)29-9-6-21(35-27(29)11-13-32(35)50)16-17-52-33-14-7-22(18-24(33)20-44)38-46-36(48-53-38)28-5-3-4-26-25(28)10-12-31(26)45/h3-9,14-15,18-19,31-32,50H,2,10-13,16-17,45H2,1H3/t31-,32+/m1/s1.
What are the key properties of 5-[3-[(1R)-1-amino-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-[2-[(3S)-7-[5-[4-ethoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-hydroxy-2,3-dihydro-1H-inden-4-yl]ethoxy]benzonitrile?
5-[3-[(1R)-1-amino-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-[2-[(3S)-7-[5-[4-ethoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-hydroxy-2,3-dihydro-1H-inden-4-yl]ethoxy]benzonitrile has a molecular weight of 734.74 g/mol, XLogP of 7.96, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1R)-1-amino-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-[2-[(3S)-7-[5-[4-ethoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-hydroxy-2,3-dihydro-1H-inden-4-yl]ethoxy]benzonitrile is sourced from PubChem (CID 155420561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).