3-[6-[3-[3-(2-fluorophenyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxy-3-[3-[3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-1-enyl]phenyl]prop-2-enamide

C42H39F4N5O4 — CID 91016281

About 3-[6-[3-[3-(2-fluorophenyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxy-3-[3-[3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-1-enyl]phenyl]prop-2-enamide

3-[6-[3-[3-(2-fluorophenyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxy-3-[3-[3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-1-enyl]phenyl]prop-2-enamide (PubChem CID 91016281) has the molecular formula C42H39F4N5O4 and a molecular weight of 753.80 g/mol. Its IUPAC name is 3-[6-[3-[3-(2-fluorophenyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxy-3-[3-[3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-1-enyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-[6-[3-[3-(2-fluorophenyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxy-3-[3-[3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-1-enyl]phenyl]prop-2-enamide
• PubChem CID: 91016281
• Molecular Formula: C42H39F4N5O4
• Molecular Weight: 753.80 g/mol
• Exact Mass: 753.29
• IUPAC Name: 3-[6-[3-[3-(2-fluorophenyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxy-3-[3-[3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-1-enyl]phenyl]prop-2-enamide
• SMILES: O=C(C=C(c1cccc(C=CC(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1)c1cccc(C=CC(=O)N2CCCC(c3ccccc3F)C2)n1)NO
• InChI: InChI=1S/C42H39F4N5O4/c43-37-11-2-1-10-35(37)31-8-5-21-51(28-31)41(54)20-16-33-9-4-12-38(47-33)36(27-39(52)48-55)30-7-3-6-29(26-30)13-19-40(53)50-24-22-49(23-25-50)34-17-14-32(15-18-34)42(44,45)46/h1-4,6-7,9-20,26-27,31,55H,5,8,21-25,28H2,(H,48,52)
• InChIKey: UEWCSFOKTZSNSX-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 106.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.80
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-[3-(2-fluorophenyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxy-3-[3-[3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-1-enyl]phenyl]prop-2-enamide?

The IUPAC name of 3-[6-[3-[3-(2-fluorophenyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxy-3-[3-[3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-1-enyl]phenyl]prop-2-enamide (CID 91016281) is 3-[6-[3-[3-(2-fluorophenyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxy-3-[3-[3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-1-enyl]phenyl]prop-2-enamide.

What is the SMILES notation for 3-[6-[3-[3-(2-fluorophenyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxy-3-[3-[3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-1-enyl]phenyl]prop-2-enamide?

The canonical SMILES for 3-[6-[3-[3-(2-fluorophenyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxy-3-[3-[3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-1-enyl]phenyl]prop-2-enamide is O=C(C=C(c1cccc(C=CC(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1)c1cccc(C=CC(=O)N2CCCC(c3ccccc3F)C2)n1)NO.

What is the InChIKey of 3-[6-[3-[3-(2-fluorophenyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxy-3-[3-[3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-1-enyl]phenyl]prop-2-enamide?

The InChIKey is UEWCSFOKTZSNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39F4N5O4/c43-37-11-2-1-10-35(37)31-8-5-21-51(28-31)41(54)20-16-33-9-4-12-38(47-33)36(27-39(52)48-55)30-7-3-6-29(26-30)13-19-40(53)50-24-22-49(23-25-50)34-17-14-32(15-18-34)42(44,45)46/h1-4,6-7,9-20,26-27,31,55H,5,8,21-25,28H2,(H,48,52).

What are the key properties of 3-[6-[3-[3-(2-fluorophenyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxy-3-[3-[3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-1-enyl]phenyl]prop-2-enamide?

3-[6-[3-[3-(2-fluorophenyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxy-3-[3-[3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-1-enyl]phenyl]prop-2-enamide has a molecular weight of 753.80 g/mol, XLogP of 6.96, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[3-[3-(2-fluorophenyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxy-3-[3-[3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-1-enyl]phenyl]prop-2-enamide is sourced from PubChem (CID 91016281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).