1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-N-hydroxypiperidine-4-carboxamide

C32H39F3N4O5 — CID 22471048

About 1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-N-hydroxypiperidine-4-carboxamide

1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-N-hydroxypiperidine-4-carboxamide (PubChem CID 22471048) has the molecular formula C32H39F3N4O5 and a molecular weight of 616.68 g/mol. Its IUPAC name is 1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-N-hydroxypiperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-N-hydroxypiperidine-4-carboxamide
• PubChem CID: 22471048
• Molecular Formula: C32H39F3N4O5
• Molecular Weight: 616.68 g/mol
• Exact Mass: 616.29
• IUPAC Name: 1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-N-hydroxypiperidine-4-carboxamide
• SMILES: COc1ccc2ncc(CN3CCOCC3)c(C(F)CCC3(C(=O)NO)CCN(CCOc4cc(F)cc(F)c4)CC3)c2c1
• InChI: InChI=1S/C32H39F3N4O5/c1-42-25-2-3-29-27(19-25)30(22(20-36-29)21-39-10-13-43-14-11-39)28(35)4-5-32(31(40)37-41)6-8-38(9-7-32)12-15-44-26-17-23(33)16-24(34)18-26/h2-3,16-20,28,41H,4-15,21H2,1H3,(H,37,40)
• InChIKey: QPPFKFMCMCNHCO-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 96.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.68
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-N-hydroxypiperidine-4-carboxamide?

The IUPAC name of 1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-N-hydroxypiperidine-4-carboxamide (CID 22471048) is 1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-N-hydroxypiperidine-4-carboxamide.

What is the SMILES notation for 1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-N-hydroxypiperidine-4-carboxamide?

The canonical SMILES for 1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-N-hydroxypiperidine-4-carboxamide is COc1ccc2ncc(CN3CCOCC3)c(C(F)CCC3(C(=O)NO)CCN(CCOc4cc(F)cc(F)c4)CC3)c2c1.

What is the InChIKey of 1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-N-hydroxypiperidine-4-carboxamide?

The InChIKey is QPPFKFMCMCNHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F3N4O5/c1-42-25-2-3-29-27(19-25)30(22(20-36-29)21-39-10-13-43-14-11-39)28(35)4-5-32(31(40)37-41)6-8-38(9-7-32)12-15-44-26-17-23(33)16-24(34)18-26/h2-3,16-20,28,41H,4-15,21H2,1H3,(H,37,40).

What are the key properties of 1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-N-hydroxypiperidine-4-carboxamide?

1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-N-hydroxypiperidine-4-carboxamide has a molecular weight of 616.68 g/mol, XLogP of 4.81, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-N-hydroxypiperidine-4-carboxamide is sourced from PubChem (CID 22471048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).