(5R)-5-ethenyl-5-[[[(2S)-1-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-yl]amino]methyl]pyrrolidin-2-one

C27H31F3N2O2 — CID 89091027

IUPAC(5R)-5-ethenyl-5-[[[(2S)-1-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-yl]amino]methyl]pyrrolidin-2-one
SMILESC=C[C@@]1(CN[C@](C=C)(COC(C)c2cc(C)cc(C(F)(F)F)c2)c2ccccc2)CCC(=O)N1
InChIInChI=1S/C27H31F3N2O2/c1-5-25(13-12-24(33)32-25)17-31-26(6-2,22-10-8-7-9-11-22)18-34-20(4)21-14-19(3)15-23(16-21)27(28,29)30/h5-11,14-16,20,31H,1-2,12-13,17-18H2,3-4H3,(H,32,33)/t20?,25-,26+/m0/s1
InChIKeyMUZLYXRDDGPGKR-XUFZRAOVSA-N
MW472.55 g/mol
LogP5.60
Rot. Bonds10

About (5R)-5-ethenyl-5-[[[(2S)-1-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-yl]amino]methyl]pyrrolidin-2-one

(5R)-5-ethenyl-5-[[[(2S)-1-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-yl]amino]methyl]pyrrolidin-2-one (PubChem CID 89091027) has the molecular formula C27H31F3N2O2 and a molecular weight of 472.55 g/mol. Its IUPAC name is (5R)-5-ethenyl-5-[[[(2S)-1-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-yl]amino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-5-ethenyl-5-[[[(2S)-1-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-yl]amino]methyl]pyrrolidin-2-one
PubChem CID89091027
Molecular FormulaC27H31F3N2O2
Molecular Weight472.55 g/mol
Exact Mass472.23
IUPAC Name(5R)-5-ethenyl-5-[[[(2S)-1-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-yl]amino]methyl]pyrrolidin-2-one
SMILESC=C[C@@]1(CN[C@](C=C)(COC(C)c2cc(C)cc(C(F)(F)F)c2)c2ccccc2)CCC(=O)N1
InChIInChI=1S/C27H31F3N2O2/c1-5-25(13-12-24(33)32-25)17-31-26(6-2,22-10-8-7-9-11-22)18-34-20(4)21-14-19(3)15-23(16-21)27(28,29)30/h5-11,14-16,20,31H,1-2,12-13,17-18H2,3-4H3,(H,32,33)/t20?,25-,26+/m0/s1
InChIKeyMUZLYXRDDGPGKR-XUFZRAOVSA-N
XLogP5.60
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.55
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-ethenyl-5-[[[(2S)-1-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-yl]amino]methyl]pyrrolidin-2-one?
The IUPAC name of (5R)-5-ethenyl-5-[[[(2S)-1-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-yl]amino]methyl]pyrrolidin-2-one (CID 89091027) is (5R)-5-ethenyl-5-[[[(2S)-1-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-yl]amino]methyl]pyrrolidin-2-one.
What is the SMILES notation for (5R)-5-ethenyl-5-[[[(2S)-1-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-yl]amino]methyl]pyrrolidin-2-one?
The canonical SMILES for (5R)-5-ethenyl-5-[[[(2S)-1-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-yl]amino]methyl]pyrrolidin-2-one is C=C[C@@]1(CN[C@](C=C)(COC(C)c2cc(C)cc(C(F)(F)F)c2)c2ccccc2)CCC(=O)N1.
What is the InChIKey of (5R)-5-ethenyl-5-[[[(2S)-1-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-yl]amino]methyl]pyrrolidin-2-one?
The InChIKey is MUZLYXRDDGPGKR-XUFZRAOVSA-N. The full InChI is InChI=1S/C27H31F3N2O2/c1-5-25(13-12-24(33)32-25)17-31-26(6-2,22-10-8-7-9-11-22)18-34-20(4)21-14-19(3)15-23(16-21)27(28,29)30/h5-11,14-16,20,31H,1-2,12-13,17-18H2,3-4H3,(H,32,33)/t20?,25-,26+/m0/s1.
What are the key properties of (5R)-5-ethenyl-5-[[[(2S)-1-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-yl]amino]methyl]pyrrolidin-2-one?
(5R)-5-ethenyl-5-[[[(2S)-1-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-yl]amino]methyl]pyrrolidin-2-one has a molecular weight of 472.55 g/mol, XLogP of 5.60, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-ethenyl-5-[[[(2S)-1-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-yl]amino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 89091027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).