2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[6-[4-(trifluoromethyl)phenyl]hexyl]acetamide

C39H44F5N3O2 — CID 10146573

IUPAC2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[6-[4-(trifluoromethyl)phenyl]hexyl]acetamide
SMILESCCN1CCC(N(CCCCCCc2ccc(C(F)(F)F)cc2)C(=O)Cn2c(CCc3cccc(F)c3F)cc(=O)c3ccccc32)CC1
InChIInChI=1S/C39H44F5N3O2/c1-2-45-24-21-31(22-25-45)46(23-8-4-3-5-10-28-15-18-30(19-16-28)39(42,43)44)37(49)27-47-32(20-17-29-11-9-13-34(40)38(29)41)26-36(48)33-12-6-7-14-35(33)47/h6-7,9,11-16,18-19,26,31H,2-5,8,10,17,20-25,27H2,1H3
InChIKeyWOSLBIAYRVKSMD-UHFFFAOYSA-N
MW681.79 g/mol
LogP8.20
Rot. Bonds14

About 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[6-[4-(trifluoromethyl)phenyl]hexyl]acetamide

2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[6-[4-(trifluoromethyl)phenyl]hexyl]acetamide (PubChem CID 10146573) has the molecular formula C39H44F5N3O2 and a molecular weight of 681.79 g/mol. Its IUPAC name is 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[6-[4-(trifluoromethyl)phenyl]hexyl]acetamide.

Molecular Properties

Compound Name2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[6-[4-(trifluoromethyl)phenyl]hexyl]acetamide
PubChem CID10146573
Molecular FormulaC39H44F5N3O2
Molecular Weight681.79 g/mol
Exact Mass681.34
IUPAC Name2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[6-[4-(trifluoromethyl)phenyl]hexyl]acetamide
SMILESCCN1CCC(N(CCCCCCc2ccc(C(F)(F)F)cc2)C(=O)Cn2c(CCc3cccc(F)c3F)cc(=O)c3ccccc32)CC1
InChIInChI=1S/C39H44F5N3O2/c1-2-45-24-21-31(22-25-45)46(23-8-4-3-5-10-28-15-18-30(19-16-28)39(42,43)44)37(49)27-47-32(20-17-29-11-9-13-34(40)38(29)41)26-36(48)33-12-6-7-14-35(33)47/h6-7,9,11-16,18-19,26,31H,2-5,8,10,17,20-25,27H2,1H3
InChIKeyWOSLBIAYRVKSMD-UHFFFAOYSA-N
XLogP8.20
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.79
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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-[6-[4-(trifluoromethyl)phenyl]hexyl]acetamide?
The IUPAC name of 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[6-[4-(trifluoromethyl)phenyl]hexyl]acetamide (CID 10146573) is 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[6-[4-(trifluoromethyl)phenyl]hexyl]acetamide.
What is the SMILES notation for 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[6-[4-(trifluoromethyl)phenyl]hexyl]acetamide?
The canonical SMILES for 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[6-[4-(trifluoromethyl)phenyl]hexyl]acetamide is CCN1CCC(N(CCCCCCc2ccc(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-[6-[4-(trifluoromethyl)phenyl]hexyl]acetamide?
The InChIKey is WOSLBIAYRVKSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44F5N3O2/c1-2-45-24-21-31(22-25-45)46(23-8-4-3-5-10-28-15-18-30(19-16-28)39(42,43)44)37(49)27-47-32(20-17-29-11-9-13-34(40)38(29)41)26-36(48)33-12-6-7-14-35(33)47/h6-7,9,11-16,18-19,26,31H,2-5,8,10,17,20-25,27H2,1H3.
What are the key properties of 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[6-[4-(trifluoromethyl)phenyl]hexyl]acetamide?
2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[6-[4-(trifluoromethyl)phenyl]hexyl]acetamide has a molecular weight of 681.79 g/mol, XLogP of 8.20, 14 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-[6-[4-(trifluoromethyl)phenyl]hexyl]acetamide is sourced from PubChem (CID 10146573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).