4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-N-hydroxy-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxamide

C29H31F3N4O4 — CID 22468770

About 4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-N-hydroxy-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxamide

4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-N-hydroxy-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxamide (PubChem CID 22468770) has the molecular formula C29H31F3N4O4 and a molecular weight of 556.59 g/mol. Its IUPAC name is 4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-N-hydroxy-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-N-hydroxy-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxamide
• PubChem CID: 22468770
• Molecular Formula: C29H31F3N4O4
• Molecular Weight: 556.59 g/mol
• Exact Mass: 556.23
• IUPAC Name: 4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-N-hydroxy-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxamide
• SMILES: COc1ccc2ncc(CN)c(C(O)CCC3(C(=O)NO)CCN(CC#Cc4cc(F)cc(F)c4F)CC3)c2c1
• InChI: InChI=1S/C29H31F3N4O4/c1-40-21-4-5-24-22(15-21)26(19(16-33)17-34-24)25(37)6-7-29(28(38)35-39)8-11-36(12-9-29)10-2-3-18-13-20(30)14-23(31)27(18)32/h4-5,13-15,17,25,37,39H,6-12,16,33H2,1H3,(H,35,38)
• InChIKey: PQGZZKHIORLLGZ-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 120.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.59
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	4
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-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-N-hydroxy-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxamide?

The IUPAC name of 4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-N-hydroxy-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxamide (CID 22468770) is 4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-N-hydroxy-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxamide.

What is the SMILES notation for 4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-N-hydroxy-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxamide?

The canonical SMILES for 4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-N-hydroxy-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxamide is COc1ccc2ncc(CN)c(C(O)CCC3(C(=O)NO)CCN(CC#Cc4cc(F)cc(F)c4F)CC3)c2c1.

What is the InChIKey of 4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-N-hydroxy-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxamide?

The InChIKey is PQGZZKHIORLLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N4O4/c1-40-21-4-5-24-22(15-21)26(19(16-33)17-34-24)25(37)6-7-29(28(38)35-39)8-11-36(12-9-29)10-2-3-18-13-20(30)14-23(31)27(18)32/h4-5,13-15,17,25,37,39H,6-12,16,33H2,1H3,(H,35,38).

What are the key properties of 4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-N-hydroxy-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxamide?

4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-N-hydroxy-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxamide has a molecular weight of 556.59 g/mol, XLogP of 3.57, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-N-hydroxy-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxamide is sourced from PubChem (CID 22468770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).