2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[5-[4-(trifluoromethyl)phenyl]pentyl]acetamide

C38H42F5N3O2 — CID 10168656

About 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[5-[4-(trifluoromethyl)phenyl]pentyl]acetamide

2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[5-[4-(trifluoromethyl)phenyl]pentyl]acetamide (PubChem CID 10168656) has the molecular formula C38H42F5N3O2 and a molecular weight of 667.76 g/mol. Its IUPAC name is 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[5-[4-(trifluoromethyl)phenyl]pentyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[5-[4-(trifluoromethyl)phenyl]pentyl]acetamide
• PubChem CID: 10168656
• Molecular Formula: C38H42F5N3O2
• Molecular Weight: 667.76 g/mol
• Exact Mass: 667.32
• IUPAC Name: 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[5-[4-(trifluoromethyl)phenyl]pentyl]acetamide
• SMILES: CCN1CCC(N(CCCCCc2ccc(C(F)(F)F)cc2)C(=O)Cn2c(CCc3cccc(F)c3F)cc(=O)c3ccccc32)CC1
• InChI: InChI=1S/C38H42F5N3O2/c1-2-44-23-20-30(21-24-44)45(22-7-3-4-9-27-14-17-29(18-15-27)38(41,42)43)36(48)26-46-31(19-16-28-10-8-12-33(39)37(28)40)25-35(47)32-11-5-6-13-34(32)46/h5-6,8,10-15,17-18,25,30H,2-4,7,9,16,19-24,26H2,1H3
• InChIKey: NRKRLHIVJDUSBU-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 45.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.76
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[5-[4-(trifluoromethyl)phenyl]pentyl]acetamide?

The IUPAC name of 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[5-[4-(trifluoromethyl)phenyl]pentyl]acetamide (CID 10168656) is 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[5-[4-(trifluoromethyl)phenyl]pentyl]acetamide.

What is the SMILES notation for 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[5-[4-(trifluoromethyl)phenyl]pentyl]acetamide?

The canonical SMILES for 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[5-[4-(trifluoromethyl)phenyl]pentyl]acetamide is CCN1CCC(N(CCCCCc2ccc(C(F)(F)F)cc2)C(=O)Cn2c(CCc3cccc(F)c3F)cc(=O)c3ccccc32)CC1.

What is the InChIKey of 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[5-[4-(trifluoromethyl)phenyl]pentyl]acetamide?

The InChIKey is NRKRLHIVJDUSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42F5N3O2/c1-2-44-23-20-30(21-24-44)45(22-7-3-4-9-27-14-17-29(18-15-27)38(41,42)43)36(48)26-46-31(19-16-28-10-8-12-33(39)37(28)40)25-35(47)32-11-5-6-13-34(32)46/h5-6,8,10-15,17-18,25,30H,2-4,7,9,16,19-24,26H2,1H3.

What are the key properties of 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[5-[4-(trifluoromethyl)phenyl]pentyl]acetamide?

2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[5-[4-(trifluoromethyl)phenyl]pentyl]acetamide has a molecular weight of 667.76 g/mol, XLogP of 7.81, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[5-[4-(trifluoromethyl)phenyl]pentyl]acetamide is sourced from PubChem (CID 10168656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).