1-[3-(2-chloro-4-fluorophenyl)prop-2-ynyl]-4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxypiperidine-4-carboxamide

C28H27Cl2F2N3O3 — CID 20796457

About 1-[3-(2-chloro-4-fluorophenyl)prop-2-ynyl]-4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxypiperidine-4-carboxamide

1-[3-(2-chloro-4-fluorophenyl)prop-2-ynyl]-4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxypiperidine-4-carboxamide (PubChem CID 20796457) has the molecular formula C28H27Cl2F2N3O3 and a molecular weight of 562.44 g/mol. Its IUPAC name is 1-[3-(2-chloro-4-fluorophenyl)prop-2-ynyl]-4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxypiperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[3-(2-chloro-4-fluorophenyl)prop-2-ynyl]-4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxypiperidine-4-carboxamide
• PubChem CID: 20796457
• Molecular Formula: C28H27Cl2F2N3O3
• Molecular Weight: 562.44 g/mol
• Exact Mass: 561.14
• IUPAC Name: 1-[3-(2-chloro-4-fluorophenyl)prop-2-ynyl]-4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxypiperidine-4-carboxamide
• SMILES: COc1ccc2ncc(Cl)c([C@H](F)CCC3(C(=O)NO)CCN(CC#Cc4ccc(F)cc4Cl)CC3)c2c1
• InChI: InChI=1S/C28H27Cl2F2N3O3/c1-38-20-6-7-25-21(16-20)26(23(30)17-33-25)24(32)8-9-28(27(36)34-37)10-13-35(14-11-28)12-2-3-18-4-5-19(31)15-22(18)29/h4-7,15-17,24,37H,8-14H2,1H3,(H,34,36)/t24-/m1/s1
• InChIKey: RUCNQSISNMOMBB-XMMPIXPASA-N
• XLogP: 6.12
• TPSA: 74.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.44
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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 1-[3-(2-chloro-4-fluorophenyl)prop-2-ynyl]-4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxypiperidine-4-carboxamide?

The IUPAC name of 1-[3-(2-chloro-4-fluorophenyl)prop-2-ynyl]-4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxypiperidine-4-carboxamide (CID 20796457) is 1-[3-(2-chloro-4-fluorophenyl)prop-2-ynyl]-4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxypiperidine-4-carboxamide.

What is the SMILES notation for 1-[3-(2-chloro-4-fluorophenyl)prop-2-ynyl]-4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxypiperidine-4-carboxamide?

The canonical SMILES for 1-[3-(2-chloro-4-fluorophenyl)prop-2-ynyl]-4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxypiperidine-4-carboxamide is COc1ccc2ncc(Cl)c([C@H](F)CCC3(C(=O)NO)CCN(CC#Cc4ccc(F)cc4Cl)CC3)c2c1.

What is the InChIKey of 1-[3-(2-chloro-4-fluorophenyl)prop-2-ynyl]-4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxypiperidine-4-carboxamide?

The InChIKey is RUCNQSISNMOMBB-XMMPIXPASA-N. The full InChI is InChI=1S/C28H27Cl2F2N3O3/c1-38-20-6-7-25-21(16-20)26(23(30)17-33-25)24(32)8-9-28(27(36)34-37)10-13-35(14-11-28)12-2-3-18-4-5-19(31)15-22(18)29/h4-7,15-17,24,37H,8-14H2,1H3,(H,34,36)/t24-/m1/s1.

What are the key properties of 1-[3-(2-chloro-4-fluorophenyl)prop-2-ynyl]-4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxypiperidine-4-carboxamide?

1-[3-(2-chloro-4-fluorophenyl)prop-2-ynyl]-4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxypiperidine-4-carboxamide has a molecular weight of 562.44 g/mol, XLogP of 6.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2-chloro-4-fluorophenyl)prop-2-ynyl]-4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxypiperidine-4-carboxamide is sourced from PubChem (CID 20796457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).