(E)-3-[4-[[[1-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-[3-hydroxy-4-(trifluoromethoxy)phenyl]-2-pyridinyl]piperidin-4-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide

C35H28F4N6O4 — CID 177282644

About (E)-3-[4-[[[1-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-[3-hydroxy-4-(trifluoromethoxy)phenyl]-2-pyridinyl]piperidin-4-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide

(E)-3-[4-[[[1-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-[3-hydroxy-4-(trifluoromethoxy)phenyl]-2-pyridinyl]piperidin-4-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide (PubChem CID 177282644) has the molecular formula C35H28F4N6O4 and a molecular weight of 672.64 g/mol. Its IUPAC name is (E)-3-[4-[[[1-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-[3-hydroxy-4-(trifluoromethoxy)phenyl]-2-pyridinyl]piperidin-4-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[4-[[[1-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-[3-hydroxy-4-(trifluoromethoxy)phenyl]-2-pyridinyl]piperidin-4-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide
• PubChem CID: 177282644
• Molecular Formula: C35H28F4N6O4
• Molecular Weight: 672.64 g/mol
• Exact Mass: 672.21
• IUPAC Name: (E)-3-[4-[[[1-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-[3-hydroxy-4-(trifluoromethoxy)phenyl]-2-pyridinyl]piperidin-4-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide
• SMILES: N#Cc1ccc(-c2c(-c3ccc(OC(F)(F)F)c(O)c3)cnc(N3CCC(NCc4ccc(/C=C/C(=O)NO)cc4)CC3)c2C#N)cc1F
• InChI: InChI=1S/C35H28F4N6O4/c36-29-15-24(6-7-25(29)17-40)33-27(18-41)34(43-20-28(33)23-8-9-31(30(46)16-23)49-35(37,38)39)45-13-11-26(12-14-45)42-19-22-3-1-21(2-4-22)5-10-32(47)44-48/h1-10,15-16,20,26,42,46,48H,11-14,19H2,(H,44,47)/b10-5+
• InChIKey: XXNBWGMYBZLSFN-BJMVGYQFSA-N
• XLogP: 6.18
• TPSA: 154.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.64
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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 (E)-3-[4-[[[1-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-[3-hydroxy-4-(trifluoromethoxy)phenyl]-2-pyridinyl]piperidin-4-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide?

The IUPAC name of (E)-3-[4-[[[1-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-[3-hydroxy-4-(trifluoromethoxy)phenyl]-2-pyridinyl]piperidin-4-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide (CID 177282644) is (E)-3-[4-[[[1-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-[3-hydroxy-4-(trifluoromethoxy)phenyl]-2-pyridinyl]piperidin-4-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide.

What is the SMILES notation for (E)-3-[4-[[[1-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-[3-hydroxy-4-(trifluoromethoxy)phenyl]-2-pyridinyl]piperidin-4-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide?

The canonical SMILES for (E)-3-[4-[[[1-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-[3-hydroxy-4-(trifluoromethoxy)phenyl]-2-pyridinyl]piperidin-4-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide is N#Cc1ccc(-c2c(-c3ccc(OC(F)(F)F)c(O)c3)cnc(N3CCC(NCc4ccc(/C=C/C(=O)NO)cc4)CC3)c2C#N)cc1F.

What is the InChIKey of (E)-3-[4-[[[1-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-[3-hydroxy-4-(trifluoromethoxy)phenyl]-2-pyridinyl]piperidin-4-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide?

The InChIKey is XXNBWGMYBZLSFN-BJMVGYQFSA-N. The full InChI is InChI=1S/C35H28F4N6O4/c36-29-15-24(6-7-25(29)17-40)33-27(18-41)34(43-20-28(33)23-8-9-31(30(46)16-23)49-35(37,38)39)45-13-11-26(12-14-45)42-19-22-3-1-21(2-4-22)5-10-32(47)44-48/h1-10,15-16,20,26,42,46,48H,11-14,19H2,(H,44,47)/b10-5+.

What are the key properties of (E)-3-[4-[[[1-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-[3-hydroxy-4-(trifluoromethoxy)phenyl]-2-pyridinyl]piperidin-4-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide?

(E)-3-[4-[[[1-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-[3-hydroxy-4-(trifluoromethoxy)phenyl]-2-pyridinyl]piperidin-4-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide has a molecular weight of 672.64 g/mol, XLogP of 6.18, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[[[1-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-[3-hydroxy-4-(trifluoromethoxy)phenyl]-2-pyridinyl]piperidin-4-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 177282644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).