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

C33H36F4N4O4 — CID 20797199

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

4-[(3R)-3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-N-hydroxy-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxamide (PubChem CID 20797199) has the molecular formula C33H36F4N4O4 and a molecular weight of 628.67 g/mol. Its IUPAC name is 4-[(3R)-3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-N-hydroxy-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-[(3R)-3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-N-hydroxy-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxamide
• PubChem CID: 20797199
• Molecular Formula: C33H36F4N4O4
• Molecular Weight: 628.67 g/mol
• Exact Mass: 628.27
• IUPAC Name: 4-[(3R)-3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-N-hydroxy-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxamide
• SMILES: COc1ccc2ncc(CN3CCOCC3)c([C@H](F)CCC3(C(=O)NO)CCN(CC#Cc4cc(F)cc(F)c4F)CC3)c2c1
• InChI: InChI=1S/C33H36F4N4O4/c1-44-25-4-5-29-26(19-25)30(23(20-38-29)21-41-13-15-45-16-14-41)27(35)6-7-33(32(42)39-43)8-11-40(12-9-33)10-2-3-22-17-24(34)18-28(36)31(22)37/h4-5,17-20,27,43H,6-16,21H2,1H3,(H,39,42)/t27-/m1/s1
• InChIKey: MZHNROKAFYZMLW-HHHXNRCGSA-N
• XLogP: 4.92
• TPSA: 87.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.67
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[(3R)-3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-N-hydroxy-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxamide (CID 20797199) is 4-[(3R)-3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-N-hydroxy-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxamide.

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

The canonical SMILES for 4-[(3R)-3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-N-hydroxy-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxamide is COc1ccc2ncc(CN3CCOCC3)c([C@H](F)CCC3(C(=O)NO)CCN(CC#Cc4cc(F)cc(F)c4F)CC3)c2c1.

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

The InChIKey is MZHNROKAFYZMLW-HHHXNRCGSA-N. The full InChI is InChI=1S/C33H36F4N4O4/c1-44-25-4-5-29-26(19-25)30(23(20-38-29)21-41-13-15-45-16-14-41)27(35)6-7-33(32(42)39-43)8-11-40(12-9-33)10-2-3-22-17-24(34)18-28(36)31(22)37/h4-5,17-20,27,43H,6-16,21H2,1H3,(H,39,42)/t27-/m1/s1.

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

4-[(3R)-3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-N-hydroxy-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxamide has a molecular weight of 628.67 g/mol, XLogP of 4.92, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R)-3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-N-hydroxy-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxamide is sourced from PubChem (CID 20797199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).