2-[4-chloro-2-[[hydroxy-[2-(1H-imidazol-5-yl)ethylamino]methyl]amino]phenoxy]-1-[4-(4-fluorobenzoyl)piperidin-1-yl]ethanone

C26H29ClFN5O4 — CID 143249160

About 2-[4-chloro-2-[[hydroxy-[2-(1H-imidazol-5-yl)ethylamino]methyl]amino]phenoxy]-1-[4-(4-fluorobenzoyl)piperidin-1-yl]ethanone

2-[4-chloro-2-[[hydroxy-[2-(1H-imidazol-5-yl)ethylamino]methyl]amino]phenoxy]-1-[4-(4-fluorobenzoyl)piperidin-1-yl]ethanone (PubChem CID 143249160) has the molecular formula C26H29ClFN5O4 and a molecular weight of 530.00 g/mol. Its IUPAC name is 2-[4-chloro-2-[[hydroxy-[2-(1H-imidazol-5-yl)ethylamino]methyl]amino]phenoxy]-1-[4-(4-fluorobenzoyl)piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[4-chloro-2-[[hydroxy-[2-(1H-imidazol-5-yl)ethylamino]methyl]amino]phenoxy]-1-[4-(4-fluorobenzoyl)piperidin-1-yl]ethanone
• PubChem CID: 143249160
• Molecular Formula: C26H29ClFN5O4
• Molecular Weight: 530.00 g/mol
• Exact Mass: 529.19
• IUPAC Name: 2-[4-chloro-2-[[hydroxy-[2-(1H-imidazol-5-yl)ethylamino]methyl]amino]phenoxy]-1-[4-(4-fluorobenzoyl)piperidin-1-yl]ethanone
• SMILES: O=C(c1ccc(F)cc1)C1CCN(C(=O)COc2ccc(Cl)cc2NC(O)NCCc2cnc[nH]2)CC1
• InChI: InChI=1S/C26H29ClFN5O4/c27-19-3-6-23(22(13-19)32-26(36)30-10-7-21-14-29-16-31-21)37-15-24(34)33-11-8-18(9-12-33)25(35)17-1-4-20(28)5-2-17/h1-6,13-14,16,18,26,30,32,36H,7-12,15H2,(H,29,31)
• InChIKey: YMZZNSXPCCYXIV-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 119.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.00
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[[hydroxy-[2-(1H-imidazol-5-yl)ethylamino]methyl]amino]phenoxy]-1-[4-(4-fluorobenzoyl)piperidin-1-yl]ethanone?

The IUPAC name of 2-[4-chloro-2-[[hydroxy-[2-(1H-imidazol-5-yl)ethylamino]methyl]amino]phenoxy]-1-[4-(4-fluorobenzoyl)piperidin-1-yl]ethanone (CID 143249160) is 2-[4-chloro-2-[[hydroxy-[2-(1H-imidazol-5-yl)ethylamino]methyl]amino]phenoxy]-1-[4-(4-fluorobenzoyl)piperidin-1-yl]ethanone.

What is the SMILES notation for 2-[4-chloro-2-[[hydroxy-[2-(1H-imidazol-5-yl)ethylamino]methyl]amino]phenoxy]-1-[4-(4-fluorobenzoyl)piperidin-1-yl]ethanone?

The canonical SMILES for 2-[4-chloro-2-[[hydroxy-[2-(1H-imidazol-5-yl)ethylamino]methyl]amino]phenoxy]-1-[4-(4-fluorobenzoyl)piperidin-1-yl]ethanone is O=C(c1ccc(F)cc1)C1CCN(C(=O)COc2ccc(Cl)cc2NC(O)NCCc2cnc[nH]2)CC1.

What is the InChIKey of 2-[4-chloro-2-[[hydroxy-[2-(1H-imidazol-5-yl)ethylamino]methyl]amino]phenoxy]-1-[4-(4-fluorobenzoyl)piperidin-1-yl]ethanone?

The InChIKey is YMZZNSXPCCYXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClFN5O4/c27-19-3-6-23(22(13-19)32-26(36)30-10-7-21-14-29-16-31-21)37-15-24(34)33-11-8-18(9-12-33)25(35)17-1-4-20(28)5-2-17/h1-6,13-14,16,18,26,30,32,36H,7-12,15H2,(H,29,31).

What are the key properties of 2-[4-chloro-2-[[hydroxy-[2-(1H-imidazol-5-yl)ethylamino]methyl]amino]phenoxy]-1-[4-(4-fluorobenzoyl)piperidin-1-yl]ethanone?

2-[4-chloro-2-[[hydroxy-[2-(1H-imidazol-5-yl)ethylamino]methyl]amino]phenoxy]-1-[4-(4-fluorobenzoyl)piperidin-1-yl]ethanone has a molecular weight of 530.00 g/mol, XLogP of 3.22, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-2-[[hydroxy-[2-(1H-imidazol-5-yl)ethylamino]methyl]amino]phenoxy]-1-[4-(4-fluorobenzoyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 143249160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).