(3S,4'R)-1-benzyl-4'-phenyl-1'-(2,2,2-trifluoroethyl)spiro[indole-3,5'-pyrrolidine]-2,2'-dione

C26H21F3N2O2 — CID 164521989

IUPAC(3S,4'R)-1-benzyl-4'-phenyl-1'-(2,2,2-trifluoroethyl)spiro[indole-3,5'-pyrrolidine]-2,2'-dione
SMILESO=C1C[C@H](c2ccccc2)[C@]2(C(=O)N(Cc3ccccc3)c3ccccc32)N1CC(F)(F)F
InChIInChI=1S/C26H21F3N2O2/c27-25(28,29)17-31-23(32)15-21(19-11-5-2-6-12-19)26(31)20-13-7-8-14-22(20)30(24(26)33)16-18-9-3-1-4-10-18/h1-14,21H,15-17H2/t21-,26-/m1/s1
InChIKeySMBJECXOHGAEJX-QFQXNSOFSA-N
MW450.46 g/mol
LogP5.01
Rot. Bonds4

About (3S,4'R)-1-benzyl-4'-phenyl-1'-(2,2,2-trifluoroethyl)spiro[indole-3,5'-pyrrolidine]-2,2'-dione

(3S,4'R)-1-benzyl-4'-phenyl-1'-(2,2,2-trifluoroethyl)spiro[indole-3,5'-pyrrolidine]-2,2'-dione (PubChem CID 164521989) has the molecular formula C26H21F3N2O2 and a molecular weight of 450.46 g/mol. Its IUPAC name is (3S,4'R)-1-benzyl-4'-phenyl-1'-(2,2,2-trifluoroethyl)spiro[indole-3,5'-pyrrolidine]-2,2'-dione.

Molecular Properties

Compound Name(3S,4'R)-1-benzyl-4'-phenyl-1'-(2,2,2-trifluoroethyl)spiro[indole-3,5'-pyrrolidine]-2,2'-dione
PubChem CID164521989
Molecular FormulaC26H21F3N2O2
Molecular Weight450.46 g/mol
Exact Mass450.16
IUPAC Name(3S,4'R)-1-benzyl-4'-phenyl-1'-(2,2,2-trifluoroethyl)spiro[indole-3,5'-pyrrolidine]-2,2'-dione
SMILESO=C1C[C@H](c2ccccc2)[C@]2(C(=O)N(Cc3ccccc3)c3ccccc32)N1CC(F)(F)F
InChIInChI=1S/C26H21F3N2O2/c27-25(28,29)17-31-23(32)15-21(19-11-5-2-6-12-19)26(31)20-13-7-8-14-22(20)30(24(26)33)16-18-9-3-1-4-10-18/h1-14,21H,15-17H2/t21-,26-/m1/s1
InChIKeySMBJECXOHGAEJX-QFQXNSOFSA-N
XLogP5.01
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.46
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4'R)-1-benzyl-4'-phenyl-1'-(2,2,2-trifluoroethyl)spiro[indole-3,5'-pyrrolidine]-2,2'-dione?
The IUPAC name of (3S,4'R)-1-benzyl-4'-phenyl-1'-(2,2,2-trifluoroethyl)spiro[indole-3,5'-pyrrolidine]-2,2'-dione (CID 164521989) is (3S,4'R)-1-benzyl-4'-phenyl-1'-(2,2,2-trifluoroethyl)spiro[indole-3,5'-pyrrolidine]-2,2'-dione.
What is the SMILES notation for (3S,4'R)-1-benzyl-4'-phenyl-1'-(2,2,2-trifluoroethyl)spiro[indole-3,5'-pyrrolidine]-2,2'-dione?
The canonical SMILES for (3S,4'R)-1-benzyl-4'-phenyl-1'-(2,2,2-trifluoroethyl)spiro[indole-3,5'-pyrrolidine]-2,2'-dione is O=C1C[C@H](c2ccccc2)[C@]2(C(=O)N(Cc3ccccc3)c3ccccc32)N1CC(F)(F)F.
What is the InChIKey of (3S,4'R)-1-benzyl-4'-phenyl-1'-(2,2,2-trifluoroethyl)spiro[indole-3,5'-pyrrolidine]-2,2'-dione?
The InChIKey is SMBJECXOHGAEJX-QFQXNSOFSA-N. The full InChI is InChI=1S/C26H21F3N2O2/c27-25(28,29)17-31-23(32)15-21(19-11-5-2-6-12-19)26(31)20-13-7-8-14-22(20)30(24(26)33)16-18-9-3-1-4-10-18/h1-14,21H,15-17H2/t21-,26-/m1/s1.
What are the key properties of (3S,4'R)-1-benzyl-4'-phenyl-1'-(2,2,2-trifluoroethyl)spiro[indole-3,5'-pyrrolidine]-2,2'-dione?
(3S,4'R)-1-benzyl-4'-phenyl-1'-(2,2,2-trifluoroethyl)spiro[indole-3,5'-pyrrolidine]-2,2'-dione has a molecular weight of 450.46 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4'R)-1-benzyl-4'-phenyl-1'-(2,2,2-trifluoroethyl)spiro[indole-3,5'-pyrrolidine]-2,2'-dione is sourced from PubChem (CID 164521989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).