methyl (E)-4-[[2-[[2-[[1-[(1R)-1-naphthalen-1-ylethyl]piperidin-4-yl]-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetyl]amino]acetyl]amino]but-2-enoate

C30H35F3N4O5 — CID 168940031

About methyl (E)-4-[[2-[[2-[[1-[(1R)-1-naphthalen-1-ylethyl]piperidin-4-yl]-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetyl]amino]acetyl]amino]but-2-enoate

methyl (E)-4-[[2-[[2-[[1-[(1R)-1-naphthalen-1-ylethyl]piperidin-4-yl]-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetyl]amino]acetyl]amino]but-2-enoate (PubChem CID 168940031) has the molecular formula C30H35F3N4O5 and a molecular weight of 588.63 g/mol. Its IUPAC name is methyl (E)-4-[[2-[[2-[[1-[(1R)-1-naphthalen-1-ylethyl]piperidin-4-yl]-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetyl]amino]acetyl]amino]but-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-4-[[2-[[2-[[1-[(1R)-1-naphthalen-1-ylethyl]piperidin-4-yl]-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetyl]amino]acetyl]amino]but-2-enoate
• PubChem CID: 168940031
• Molecular Formula: C30H35F3N4O5
• Molecular Weight: 588.63 g/mol
• Exact Mass: 588.26
• IUPAC Name: methyl (E)-4-[[2-[[2-[[1-[(1R)-1-naphthalen-1-ylethyl]piperidin-4-yl]-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetyl]amino]acetyl]amino]but-2-enoate
• SMILES: COC(=O)/C=C/CNC(=O)CNC(=O)CN(/C=C/C(=O)C(F)(F)F)C1CCN([C@H](C)c2cccc3ccccc23)CC1
• InChI: InChI=1S/C30H35F3N4O5/c1-21(24-10-5-8-22-7-3-4-9-25(22)24)36-16-12-23(13-17-36)37(18-14-26(38)30(31,32)33)20-28(40)35-19-27(39)34-15-6-11-29(41)42-2/h3-11,14,18,21,23H,12-13,15-17,19-20H2,1-2H3,(H,34,39)(H,35,40)/b11-6+,18-14+/t21-/m1/s1
• InChIKey: CMZGWFJYYVAJGA-POXMWECOSA-N
• XLogP: 3.27
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.63
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[[2-[[2-[[1-[(1R)-1-naphthalen-1-ylethyl]piperidin-4-yl]-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetyl]amino]acetyl]amino]but-2-enoate?

The IUPAC name of methyl (E)-4-[[2-[[2-[[1-[(1R)-1-naphthalen-1-ylethyl]piperidin-4-yl]-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetyl]amino]acetyl]amino]but-2-enoate (CID 168940031) is methyl (E)-4-[[2-[[2-[[1-[(1R)-1-naphthalen-1-ylethyl]piperidin-4-yl]-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetyl]amino]acetyl]amino]but-2-enoate.

What is the SMILES notation for methyl (E)-4-[[2-[[2-[[1-[(1R)-1-naphthalen-1-ylethyl]piperidin-4-yl]-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetyl]amino]acetyl]amino]but-2-enoate?

The canonical SMILES for methyl (E)-4-[[2-[[2-[[1-[(1R)-1-naphthalen-1-ylethyl]piperidin-4-yl]-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetyl]amino]acetyl]amino]but-2-enoate is COC(=O)/C=C/CNC(=O)CNC(=O)CN(/C=C/C(=O)C(F)(F)F)C1CCN([C@H](C)c2cccc3ccccc23)CC1.

What is the InChIKey of methyl (E)-4-[[2-[[2-[[1-[(1R)-1-naphthalen-1-ylethyl]piperidin-4-yl]-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetyl]amino]acetyl]amino]but-2-enoate?

The InChIKey is CMZGWFJYYVAJGA-POXMWECOSA-N. The full InChI is InChI=1S/C30H35F3N4O5/c1-21(24-10-5-8-22-7-3-4-9-25(22)24)36-16-12-23(13-17-36)37(18-14-26(38)30(31,32)33)20-28(40)35-19-27(39)34-15-6-11-29(41)42-2/h3-11,14,18,21,23H,12-13,15-17,19-20H2,1-2H3,(H,34,39)(H,35,40)/b11-6+,18-14+/t21-/m1/s1.

What are the key properties of methyl (E)-4-[[2-[[2-[[1-[(1R)-1-naphthalen-1-ylethyl]piperidin-4-yl]-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetyl]amino]acetyl]amino]but-2-enoate?

methyl (E)-4-[[2-[[2-[[1-[(1R)-1-naphthalen-1-ylethyl]piperidin-4-yl]-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetyl]amino]acetyl]amino]but-2-enoate has a molecular weight of 588.63 g/mol, XLogP of 3.27, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-4-[[2-[[2-[[1-[(1R)-1-naphthalen-1-ylethyl]piperidin-4-yl]-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetyl]amino]acetyl]amino]but-2-enoate is sourced from PubChem (CID 168940031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).