benzyl (2S)-5-[(Z)-2-iodo-3-oxoprop-1-enyl]-2-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxymethyl]-2-phenylpiperidine-1-carboxylate

C33H33F3INO4 — CID 88947990

About benzyl (2S)-5-[(Z)-2-iodo-3-oxoprop-1-enyl]-2-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxymethyl]-2-phenylpiperidine-1-carboxylate

benzyl (2S)-5-[(Z)-2-iodo-3-oxoprop-1-enyl]-2-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxymethyl]-2-phenylpiperidine-1-carboxylate (PubChem CID 88947990) has the molecular formula C33H33F3INO4 and a molecular weight of 691.53 g/mol. Its IUPAC name is benzyl (2S)-5-[(Z)-2-iodo-3-oxoprop-1-enyl]-2-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxymethyl]-2-phenylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S)-5-[(Z)-2-iodo-3-oxoprop-1-enyl]-2-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxymethyl]-2-phenylpiperidine-1-carboxylate
• PubChem CID: 88947990
• Molecular Formula: C33H33F3INO4
• Molecular Weight: 691.53 g/mol
• Exact Mass: 691.14
• IUPAC Name: benzyl (2S)-5-[(Z)-2-iodo-3-oxoprop-1-enyl]-2-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxymethyl]-2-phenylpiperidine-1-carboxylate
• SMILES: Cc1cc(C(C)OC[C@@]2(c3ccccc3)CCC(/C=C(\I)C=O)CN2C(=O)OCc2ccccc2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C33H33F3INO4/c1-23-15-27(18-29(16-23)33(34,35)36)24(2)42-22-32(28-11-7-4-8-12-28)14-13-26(17-30(37)20-39)19-38(32)31(40)41-21-25-9-5-3-6-10-25/h3-12,15-18,20,24,26H,13-14,19,21-22H2,1-2H3/b30-17-/t24?,26?,32-/m1/s1
• InChIKey: BAUJHSADMJVSBV-GZZOJRHESA-N
• XLogP: 8.55
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.53
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-5-[(Z)-2-iodo-3-oxoprop-1-enyl]-2-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxymethyl]-2-phenylpiperidine-1-carboxylate?

The IUPAC name of benzyl (2S)-5-[(Z)-2-iodo-3-oxoprop-1-enyl]-2-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxymethyl]-2-phenylpiperidine-1-carboxylate (CID 88947990) is benzyl (2S)-5-[(Z)-2-iodo-3-oxoprop-1-enyl]-2-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxymethyl]-2-phenylpiperidine-1-carboxylate.

What is the SMILES notation for benzyl (2S)-5-[(Z)-2-iodo-3-oxoprop-1-enyl]-2-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxymethyl]-2-phenylpiperidine-1-carboxylate?

The canonical SMILES for benzyl (2S)-5-[(Z)-2-iodo-3-oxoprop-1-enyl]-2-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxymethyl]-2-phenylpiperidine-1-carboxylate is Cc1cc(C(C)OC[C@@]2(c3ccccc3)CCC(/C=C(\I)C=O)CN2C(=O)OCc2ccccc2)cc(C(F)(F)F)c1.

What is the InChIKey of benzyl (2S)-5-[(Z)-2-iodo-3-oxoprop-1-enyl]-2-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxymethyl]-2-phenylpiperidine-1-carboxylate?

The InChIKey is BAUJHSADMJVSBV-GZZOJRHESA-N. The full InChI is InChI=1S/C33H33F3INO4/c1-23-15-27(18-29(16-23)33(34,35)36)24(2)42-22-32(28-11-7-4-8-12-28)14-13-26(17-30(37)20-39)19-38(32)31(40)41-21-25-9-5-3-6-10-25/h3-12,15-18,20,24,26H,13-14,19,21-22H2,1-2H3/b30-17-/t24?,26?,32-/m1/s1.

What are the key properties of benzyl (2S)-5-[(Z)-2-iodo-3-oxoprop-1-enyl]-2-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxymethyl]-2-phenylpiperidine-1-carboxylate?

benzyl (2S)-5-[(Z)-2-iodo-3-oxoprop-1-enyl]-2-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxymethyl]-2-phenylpiperidine-1-carboxylate has a molecular weight of 691.53 g/mol, XLogP of 8.55, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-5-[(Z)-2-iodo-3-oxoprop-1-enyl]-2-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxymethyl]-2-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 88947990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).