2-[(3R)-1-[2-[2-chloro-4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxypropanoyl]piperidin-3-yl]-N-methylacetamide

C26H26Cl2FN3O3 — CID 155127257

About 2-[(3R)-1-[2-[2-chloro-4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxypropanoyl]piperidin-3-yl]-N-methylacetamide

2-[(3R)-1-[2-[2-chloro-4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxypropanoyl]piperidin-3-yl]-N-methylacetamide (PubChem CID 155127257) has the molecular formula C26H26Cl2FN3O3 and a molecular weight of 518.42 g/mol. Its IUPAC name is 2-[(3R)-1-[2-[2-chloro-4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxypropanoyl]piperidin-3-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[(3R)-1-[2-[2-chloro-4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxypropanoyl]piperidin-3-yl]-N-methylacetamide
• PubChem CID: 155127257
• Molecular Formula: C26H26Cl2FN3O3
• Molecular Weight: 518.42 g/mol
• Exact Mass: 517.13
• IUPAC Name: 2-[(3R)-1-[2-[2-chloro-4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxypropanoyl]piperidin-3-yl]-N-methylacetamide
• SMILES: CNC(=O)C[C@H]1CCCN(C(=O)C(C)Oc2ccc3c(-c4ccc(F)cc4Cl)cc(Cl)nc3c2)C1
• InChI: InChI=1S/C26H26Cl2FN3O3/c1-15(26(34)32-9-3-4-16(14-32)10-25(33)30-2)35-18-6-8-20-21(13-24(28)31-23(20)12-18)19-7-5-17(29)11-22(19)27/h5-8,11-13,15-16H,3-4,9-10,14H2,1-2H3,(H,30,33)/t15?,16-/m1/s1
• InChIKey: QUENHQVGWCONQY-OEMAIJDKSA-N
• XLogP: 5.49
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.42
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[2-[2-chloro-4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxypropanoyl]piperidin-3-yl]-N-methylacetamide?

The IUPAC name of 2-[(3R)-1-[2-[2-chloro-4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxypropanoyl]piperidin-3-yl]-N-methylacetamide (CID 155127257) is 2-[(3R)-1-[2-[2-chloro-4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxypropanoyl]piperidin-3-yl]-N-methylacetamide.

What is the SMILES notation for 2-[(3R)-1-[2-[2-chloro-4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxypropanoyl]piperidin-3-yl]-N-methylacetamide?

The canonical SMILES for 2-[(3R)-1-[2-[2-chloro-4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxypropanoyl]piperidin-3-yl]-N-methylacetamide is CNC(=O)C[C@H]1CCCN(C(=O)C(C)Oc2ccc3c(-c4ccc(F)cc4Cl)cc(Cl)nc3c2)C1.

What is the InChIKey of 2-[(3R)-1-[2-[2-chloro-4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxypropanoyl]piperidin-3-yl]-N-methylacetamide?

The InChIKey is QUENHQVGWCONQY-OEMAIJDKSA-N. The full InChI is InChI=1S/C26H26Cl2FN3O3/c1-15(26(34)32-9-3-4-16(14-32)10-25(33)30-2)35-18-6-8-20-21(13-24(28)31-23(20)12-18)19-7-5-17(29)11-22(19)27/h5-8,11-13,15-16H,3-4,9-10,14H2,1-2H3,(H,30,33)/t15?,16-/m1/s1.

What are the key properties of 2-[(3R)-1-[2-[2-chloro-4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxypropanoyl]piperidin-3-yl]-N-methylacetamide?

2-[(3R)-1-[2-[2-chloro-4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxypropanoyl]piperidin-3-yl]-N-methylacetamide has a molecular weight of 518.42 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-1-[2-[2-chloro-4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxypropanoyl]piperidin-3-yl]-N-methylacetamide is sourced from PubChem (CID 155127257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).