methyl 3-piperidin-1-yl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanoate

C31H32F3N3O3 — CID 67384560

About methyl 3-piperidin-1-yl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanoate

methyl 3-piperidin-1-yl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanoate (PubChem CID 67384560) has the molecular formula C31H32F3N3O3 and a molecular weight of 551.61 g/mol. Its IUPAC name is methyl 3-piperidin-1-yl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl 3-piperidin-1-yl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanoate
• PubChem CID: 67384560
• Molecular Formula: C31H32F3N3O3
• Molecular Weight: 551.61 g/mol
• Exact Mass: 551.24
• IUPAC Name: methyl 3-piperidin-1-yl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanoate
• SMILES: COC(=O)C(CN1CCCCC1)N(Cc1ccc(-c2ccccn2)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C31H32F3N3O3/c1-40-30(39)28(22-36-19-5-2-6-20-36)37(21-24-8-13-25(14-9-24)27-7-3-4-18-35-27)29(38)17-12-23-10-15-26(16-11-23)31(32,33)34/h3-4,7-18,28H,2,5-6,19-22H2,1H3/b17-12+
• InChIKey: SVYCTXSBLBQMRP-SFQUDFHCSA-N
• XLogP: 5.84
• TPSA: 62.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.61
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-piperidin-1-yl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanoate?

The IUPAC name of methyl 3-piperidin-1-yl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanoate (CID 67384560) is methyl 3-piperidin-1-yl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanoate.

What is the SMILES notation for methyl 3-piperidin-1-yl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanoate?

The canonical SMILES for methyl 3-piperidin-1-yl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanoate is COC(=O)C(CN1CCCCC1)N(Cc1ccc(-c2ccccn2)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1.

What is the InChIKey of methyl 3-piperidin-1-yl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanoate?

The InChIKey is SVYCTXSBLBQMRP-SFQUDFHCSA-N. The full InChI is InChI=1S/C31H32F3N3O3/c1-40-30(39)28(22-36-19-5-2-6-20-36)37(21-24-8-13-25(14-9-24)27-7-3-4-18-35-27)29(38)17-12-23-10-15-26(16-11-23)31(32,33)34/h3-4,7-18,28H,2,5-6,19-22H2,1H3/b17-12+.

What are the key properties of methyl 3-piperidin-1-yl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanoate?

methyl 3-piperidin-1-yl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanoate has a molecular weight of 551.61 g/mol, XLogP of 5.84, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-piperidin-1-yl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanoate is sourced from PubChem (CID 67384560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).