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

C27H28F6N2O2 — CID 87348043

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

(5R)-5-[[[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-yl]amino]methyl]-5-ethenylpyrrolidin-2-one (PubChem CID 87348043) has the molecular formula C27H28F6N2O2 and a molecular weight of 526.52 g/mol. Its IUPAC name is (5R)-5-[[[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-yl]amino]methyl]-5-ethenylpyrrolidin-2-one.

Molecular Properties

• Compound Name: (5R)-5-[[[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-yl]amino]methyl]-5-ethenylpyrrolidin-2-one
• PubChem CID: 87348043
• Molecular Formula: C27H28F6N2O2
• Molecular Weight: 526.52 g/mol
• Exact Mass: 526.21
• IUPAC Name: (5R)-5-[[[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-yl]amino]methyl]-5-ethenylpyrrolidin-2-one
• SMILES: C=C[C@@]1(CN[C@](C=C)(CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CCC(=O)N1
• InChI: InChI=1S/C27H28F6N2O2/c1-4-24(12-11-23(36)35-24)16-34-25(5-2,20-9-7-6-8-10-20)17-37-18(3)19-13-21(26(28,29)30)15-22(14-19)27(31,32)33/h4-10,13-15,18,34H,1-2,11-12,16-17H2,3H3,(H,35,36)/t18-,24+,25-/m1/s1
• InChIKey: QTLRVTCSHSTMMN-AYCKEJKLSA-N
• XLogP: 6.31
• TPSA: 50.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.52
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[[[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-yl]amino]methyl]-5-ethenylpyrrolidin-2-one?

The IUPAC name of (5R)-5-[[[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-yl]amino]methyl]-5-ethenylpyrrolidin-2-one (CID 87348043) is (5R)-5-[[[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-yl]amino]methyl]-5-ethenylpyrrolidin-2-one.

What is the SMILES notation for (5R)-5-[[[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-yl]amino]methyl]-5-ethenylpyrrolidin-2-one?

The canonical SMILES for (5R)-5-[[[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-yl]amino]methyl]-5-ethenylpyrrolidin-2-one is C=C[C@@]1(CN[C@](C=C)(CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CCC(=O)N1.

What is the InChIKey of (5R)-5-[[[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-yl]amino]methyl]-5-ethenylpyrrolidin-2-one?

The InChIKey is QTLRVTCSHSTMMN-AYCKEJKLSA-N. The full InChI is InChI=1S/C27H28F6N2O2/c1-4-24(12-11-23(36)35-24)16-34-25(5-2,20-9-7-6-8-10-20)17-37-18(3)19-13-21(26(28,29)30)15-22(14-19)27(31,32)33/h4-10,13-15,18,34H,1-2,11-12,16-17H2,3H3,(H,35,36)/t18-,24+,25-/m1/s1.

What are the key properties of (5R)-5-[[[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-yl]amino]methyl]-5-ethenylpyrrolidin-2-one?

(5R)-5-[[[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-yl]amino]methyl]-5-ethenylpyrrolidin-2-one has a molecular weight of 526.52 g/mol, XLogP of 6.31, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[[[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-yl]amino]methyl]-5-ethenylpyrrolidin-2-one is sourced from PubChem (CID 87348043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).