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

C28H27F4N3O4 — CID 20797897

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

4-[(3R)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-N-hydroxy-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxamide (PubChem CID 20797897) has the molecular formula C28H27F4N3O4 and a molecular weight of 545.53 g/mol. Its IUPAC name is 4-[(3R)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-N-hydroxy-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-[(3R)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-N-hydroxy-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxamide
• PubChem CID: 20797897
• Molecular Formula: C28H27F4N3O4
• Molecular Weight: 545.53 g/mol
• Exact Mass: 545.19
• IUPAC Name: 4-[(3R)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-N-hydroxy-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxamide
• SMILES: COc1ccc2ncc(F)c([C@H](O)CCC3(C(=O)NO)CCN(CC#Cc4cc(F)c(F)c(F)c4)CC3)c2c1
• InChI: InChI=1S/C28H27F4N3O4/c1-39-18-4-5-23-19(15-18)25(22(31)16-33-23)24(36)6-7-28(27(37)34-38)8-11-35(12-9-28)10-2-3-17-13-20(29)26(32)21(30)14-17/h4-5,13-16,24,36,38H,6-12H2,1H3,(H,34,37)/t24-/m1/s1
• InChIKey: XCMCLFZESUDDAY-XMMPIXPASA-N
• XLogP: 4.25
• TPSA: 94.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.53
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[(3R)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-N-hydroxy-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxamide (CID 20797897) is 4-[(3R)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-N-hydroxy-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxamide.

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

The canonical SMILES for 4-[(3R)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-N-hydroxy-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxamide is COc1ccc2ncc(F)c([C@H](O)CCC3(C(=O)NO)CCN(CC#Cc4cc(F)c(F)c(F)c4)CC3)c2c1.

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

The InChIKey is XCMCLFZESUDDAY-XMMPIXPASA-N. The full InChI is InChI=1S/C28H27F4N3O4/c1-39-18-4-5-23-19(15-18)25(22(31)16-33-23)24(36)6-7-28(27(37)34-38)8-11-35(12-9-28)10-2-3-17-13-20(29)26(32)21(30)14-17/h4-5,13-16,24,36,38H,6-12H2,1H3,(H,34,37)/t24-/m1/s1.

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

4-[(3R)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-N-hydroxy-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxamide has a molecular weight of 545.53 g/mol, XLogP of 4.25, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-N-hydroxy-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxamide is sourced from PubChem (CID 20797897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).