4-[3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-N-hydroxy-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide

C32H38F4N4O4S — CID 22469044

About 4-[3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-N-hydroxy-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide

4-[3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-N-hydroxy-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide (PubChem CID 22469044) has the molecular formula C32H38F4N4O4S and a molecular weight of 650.74 g/mol. Its IUPAC name is 4-[3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-N-hydroxy-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-[3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-N-hydroxy-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide
• PubChem CID: 22469044
• Molecular Formula: C32H38F4N4O4S
• Molecular Weight: 650.74 g/mol
• Exact Mass: 650.25
• IUPAC Name: 4-[3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-N-hydroxy-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide
• SMILES: COc1ccc2ncc(CN3CCOCC3)c(C(F)CCC3(C(=O)NO)CCN(CCSc4cc(F)c(F)c(F)c4)CC3)c2c1
• InChI: InChI=1S/C32H38F4N4O4S/c1-43-22-2-3-28-24(16-22)29(21(19-37-28)20-40-10-13-44-14-11-40)25(33)4-5-32(31(41)38-42)6-8-39(9-7-32)12-15-45-23-17-26(34)30(36)27(35)18-23/h2-3,16-19,25,42H,4-15,20H2,1H3,(H,38,41)
• InChIKey: DJYNQUNTYAIJHI-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 87.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.74
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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 4-[3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-N-hydroxy-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide?

The IUPAC name of 4-[3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-N-hydroxy-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide (CID 22469044) is 4-[3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-N-hydroxy-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide.

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

The canonical SMILES for 4-[3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-N-hydroxy-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide is COc1ccc2ncc(CN3CCOCC3)c(C(F)CCC3(C(=O)NO)CCN(CCSc4cc(F)c(F)c(F)c4)CC3)c2c1.

What is the InChIKey of 4-[3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-N-hydroxy-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide?

The InChIKey is DJYNQUNTYAIJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F4N4O4S/c1-43-22-2-3-28-24(16-22)29(21(19-37-28)20-40-10-13-44-14-11-40)25(33)4-5-32(31(41)38-42)6-8-39(9-7-32)12-15-45-23-17-26(34)30(36)27(35)18-23/h2-3,16-19,25,42H,4-15,20H2,1H3,(H,38,41).

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

4-[3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-N-hydroxy-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide has a molecular weight of 650.74 g/mol, XLogP of 5.66, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-N-hydroxy-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide is sourced from PubChem (CID 22469044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).