2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[8-[4-(trifluoromethyl)phenyl]octyl]acetamide

C41H48F5N3O2 — CID 10146799

IUPAC2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[8-[4-(trifluoromethyl)phenyl]octyl]acetamide
SMILESCCN1CCC(N(CCCCCCCCc2ccc(C(F)(F)F)cc2)C(=O)Cn2c(CCc3cccc(F)c3F)cc(=O)c3ccccc32)CC1
InChIInChI=1S/C41H48F5N3O2/c1-2-47-26-23-33(24-27-47)48(25-10-6-4-3-5-7-12-30-17-20-32(21-18-30)41(44,45)46)39(51)29-49-34(22-19-31-13-11-15-36(42)40(31)43)28-38(50)35-14-8-9-16-37(35)49/h8-9,11,13-18,20-21,28,33H,2-7,10,12,19,22-27,29H2,1H3
InChIKeyMTGQMPGBPSLIMJ-UHFFFAOYSA-N
MW709.84 g/mol
LogP8.98
Rot. Bonds16

About 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[8-[4-(trifluoromethyl)phenyl]octyl]acetamide

2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[8-[4-(trifluoromethyl)phenyl]octyl]acetamide (PubChem CID 10146799) has the molecular formula C41H48F5N3O2 and a molecular weight of 709.84 g/mol. Its IUPAC name is 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[8-[4-(trifluoromethyl)phenyl]octyl]acetamide.

Molecular Properties

Compound Name2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[8-[4-(trifluoromethyl)phenyl]octyl]acetamide
PubChem CID10146799
Molecular FormulaC41H48F5N3O2
Molecular Weight709.84 g/mol
Exact Mass709.37
IUPAC Name2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[8-[4-(trifluoromethyl)phenyl]octyl]acetamide
SMILESCCN1CCC(N(CCCCCCCCc2ccc(C(F)(F)F)cc2)C(=O)Cn2c(CCc3cccc(F)c3F)cc(=O)c3ccccc32)CC1
InChIInChI=1S/C41H48F5N3O2/c1-2-47-26-23-33(24-27-47)48(25-10-6-4-3-5-7-12-30-17-20-32(21-18-30)41(44,45)46)39(51)29-49-34(22-19-31-13-11-15-36(42)40(31)43)28-38(50)35-14-8-9-16-37(35)49/h8-9,11,13-18,20-21,28,33H,2-7,10,12,19,22-27,29H2,1H3
InChIKeyMTGQMPGBPSLIMJ-UHFFFAOYSA-N
XLogP8.98
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.84
LogP ≤ 58.98
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-[8-[4-(trifluoromethyl)phenyl]octyl]acetamide?
The IUPAC name of 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[8-[4-(trifluoromethyl)phenyl]octyl]acetamide (CID 10146799) is 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[8-[4-(trifluoromethyl)phenyl]octyl]acetamide.
What is the SMILES notation for 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[8-[4-(trifluoromethyl)phenyl]octyl]acetamide?
The canonical SMILES for 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[8-[4-(trifluoromethyl)phenyl]octyl]acetamide is CCN1CCC(N(CCCCCCCCc2ccc(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-[8-[4-(trifluoromethyl)phenyl]octyl]acetamide?
The InChIKey is MTGQMPGBPSLIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48F5N3O2/c1-2-47-26-23-33(24-27-47)48(25-10-6-4-3-5-7-12-30-17-20-32(21-18-30)41(44,45)46)39(51)29-49-34(22-19-31-13-11-15-36(42)40(31)43)28-38(50)35-14-8-9-16-37(35)49/h8-9,11,13-18,20-21,28,33H,2-7,10,12,19,22-27,29H2,1H3.
What are the key properties of 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[8-[4-(trifluoromethyl)phenyl]octyl]acetamide?
2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[8-[4-(trifluoromethyl)phenyl]octyl]acetamide has a molecular weight of 709.84 g/mol, XLogP of 8.98, 16 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-[8-[4-(trifluoromethyl)phenyl]octyl]acetamide is sourced from PubChem (CID 10146799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).