2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[7-[4-(trifluoromethyl)phenyl]heptyl]acetamide

C39H44F5N3O2S — CID 10122934

IUPAC2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[7-[4-(trifluoromethyl)phenyl]heptyl]acetamide
SMILESCCN1CCC(N(CCCCCCCc2ccc(C(F)(F)F)cc2)C(=O)Cn2c(SCc3cccc(F)c3F)cc(=O)c3ccccc32)CC1
InChIInChI=1S/C39H44F5N3O2S/c1-2-45-23-20-31(21-24-45)46(22-9-5-3-4-6-11-28-16-18-30(19-17-28)39(42,43)44)36(49)26-47-34-15-8-7-13-32(34)35(48)25-37(47)50-27-29-12-10-14-33(40)38(29)41/h7-8,10,12-19,25,31H,2-6,9,11,20-24,26-27H2,1H3
InChIKeyCMZOFZKRNRABGU-UHFFFAOYSA-N
MW713.86 g/mol
LogP9.10
Rot. Bonds15

About 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[7-[4-(trifluoromethyl)phenyl]heptyl]acetamide

2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[7-[4-(trifluoromethyl)phenyl]heptyl]acetamide (PubChem CID 10122934) has the molecular formula C39H44F5N3O2S and a molecular weight of 713.86 g/mol. Its IUPAC name is 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[7-[4-(trifluoromethyl)phenyl]heptyl]acetamide.

Molecular Properties

Compound Name2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[7-[4-(trifluoromethyl)phenyl]heptyl]acetamide
PubChem CID10122934
Molecular FormulaC39H44F5N3O2S
Molecular Weight713.86 g/mol
Exact Mass713.31
IUPAC Name2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[7-[4-(trifluoromethyl)phenyl]heptyl]acetamide
SMILESCCN1CCC(N(CCCCCCCc2ccc(C(F)(F)F)cc2)C(=O)Cn2c(SCc3cccc(F)c3F)cc(=O)c3ccccc32)CC1
InChIInChI=1S/C39H44F5N3O2S/c1-2-45-23-20-31(21-24-45)46(22-9-5-3-4-6-11-28-16-18-30(19-17-28)39(42,43)44)36(49)26-47-34-15-8-7-13-32(34)35(48)25-37(47)50-27-29-12-10-14-33(40)38(29)41/h7-8,10,12-19,25,31H,2-6,9,11,20-24,26-27H2,1H3
InChIKeyCMZOFZKRNRABGU-UHFFFAOYSA-N
XLogP9.10
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.86
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[7-[4-(trifluoromethyl)phenyl]heptyl]acetamide?
The IUPAC name of 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[7-[4-(trifluoromethyl)phenyl]heptyl]acetamide (CID 10122934) is 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[7-[4-(trifluoromethyl)phenyl]heptyl]acetamide.
What is the SMILES notation for 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[7-[4-(trifluoromethyl)phenyl]heptyl]acetamide?
The canonical SMILES for 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[7-[4-(trifluoromethyl)phenyl]heptyl]acetamide is CCN1CCC(N(CCCCCCCc2ccc(C(F)(F)F)cc2)C(=O)Cn2c(SCc3cccc(F)c3F)cc(=O)c3ccccc32)CC1.
What is the InChIKey of 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[7-[4-(trifluoromethyl)phenyl]heptyl]acetamide?
The InChIKey is CMZOFZKRNRABGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44F5N3O2S/c1-2-45-23-20-31(21-24-45)46(22-9-5-3-4-6-11-28-16-18-30(19-17-28)39(42,43)44)36(49)26-47-34-15-8-7-13-32(34)35(48)25-37(47)50-27-29-12-10-14-33(40)38(29)41/h7-8,10,12-19,25,31H,2-6,9,11,20-24,26-27H2,1H3.
What are the key properties of 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[7-[4-(trifluoromethyl)phenyl]heptyl]acetamide?
2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[7-[4-(trifluoromethyl)phenyl]heptyl]acetamide has a molecular weight of 713.86 g/mol, XLogP of 9.10, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[7-[4-(trifluoromethyl)phenyl]heptyl]acetamide is sourced from PubChem (CID 10122934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).