(5S)-3-[(1R)-1-phenylethyl]imino-1-[4-(trifluoromethyl)phenyl]-5-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidin-2-one

C26H20F6N2OS — CID 90866544

IUPAC(5S)-3-[(1R)-1-phenylethyl]imino-1-[4-(trifluoromethyl)phenyl]-5-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidin-2-one
SMILESC[C@@H](/N=C1\C[C@@H](c2cccc(SC(F)(F)F)c2)N(c2ccc(C(F)(F)F)cc2)C1=O)c1ccccc1
InChIInChI=1S/C26H20F6N2OS/c1-16(17-6-3-2-4-7-17)33-22-15-23(18-8-5-9-21(14-18)36-26(30,31)32)34(24(22)35)20-12-10-19(11-13-20)25(27,28)29/h2-14,16,23H,15H2,1H3/b33-22+/t16-,23+/m1/s1
InChIKeyXYWDYMALFJTTIU-KRPKLPNRSA-N
MW522.51 g/mol
LogP8.00
Rot. Bonds5

About (5S)-3-[(1R)-1-phenylethyl]imino-1-[4-(trifluoromethyl)phenyl]-5-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidin-2-one

(5S)-3-[(1R)-1-phenylethyl]imino-1-[4-(trifluoromethyl)phenyl]-5-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidin-2-one (PubChem CID 90866544) has the molecular formula C26H20F6N2OS and a molecular weight of 522.51 g/mol. Its IUPAC name is (5S)-3-[(1R)-1-phenylethyl]imino-1-[4-(trifluoromethyl)phenyl]-5-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-3-[(1R)-1-phenylethyl]imino-1-[4-(trifluoromethyl)phenyl]-5-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidin-2-one
PubChem CID90866544
Molecular FormulaC26H20F6N2OS
Molecular Weight522.51 g/mol
Exact Mass522.12
IUPAC Name(5S)-3-[(1R)-1-phenylethyl]imino-1-[4-(trifluoromethyl)phenyl]-5-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidin-2-one
SMILESC[C@@H](/N=C1\C[C@@H](c2cccc(SC(F)(F)F)c2)N(c2ccc(C(F)(F)F)cc2)C1=O)c1ccccc1
InChIInChI=1S/C26H20F6N2OS/c1-16(17-6-3-2-4-7-17)33-22-15-23(18-8-5-9-21(14-18)36-26(30,31)32)34(24(22)35)20-12-10-19(11-13-20)25(27,28)29/h2-14,16,23H,15H2,1H3/b33-22+/t16-,23+/m1/s1
InChIKeyXYWDYMALFJTTIU-KRPKLPNRSA-N
XLogP8.00
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.51
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-[(1R)-1-phenylethyl]imino-1-[4-(trifluoromethyl)phenyl]-5-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidin-2-one?
The IUPAC name of (5S)-3-[(1R)-1-phenylethyl]imino-1-[4-(trifluoromethyl)phenyl]-5-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidin-2-one (CID 90866544) is (5S)-3-[(1R)-1-phenylethyl]imino-1-[4-(trifluoromethyl)phenyl]-5-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-3-[(1R)-1-phenylethyl]imino-1-[4-(trifluoromethyl)phenyl]-5-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-3-[(1R)-1-phenylethyl]imino-1-[4-(trifluoromethyl)phenyl]-5-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidin-2-one is C[C@@H](/N=C1\C[C@@H](c2cccc(SC(F)(F)F)c2)N(c2ccc(C(F)(F)F)cc2)C1=O)c1ccccc1.
What is the InChIKey of (5S)-3-[(1R)-1-phenylethyl]imino-1-[4-(trifluoromethyl)phenyl]-5-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidin-2-one?
The InChIKey is XYWDYMALFJTTIU-KRPKLPNRSA-N. The full InChI is InChI=1S/C26H20F6N2OS/c1-16(17-6-3-2-4-7-17)33-22-15-23(18-8-5-9-21(14-18)36-26(30,31)32)34(24(22)35)20-12-10-19(11-13-20)25(27,28)29/h2-14,16,23H,15H2,1H3/b33-22+/t16-,23+/m1/s1.
What are the key properties of (5S)-3-[(1R)-1-phenylethyl]imino-1-[4-(trifluoromethyl)phenyl]-5-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidin-2-one?
(5S)-3-[(1R)-1-phenylethyl]imino-1-[4-(trifluoromethyl)phenyl]-5-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidin-2-one has a molecular weight of 522.51 g/mol, XLogP of 8.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[(1R)-1-phenylethyl]imino-1-[4-(trifluoromethyl)phenyl]-5-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 90866544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).