2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-(1-ethylpyrrolidin-3-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide

C38H34F5N3O2S — CID 10122748

IUPAC2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-(1-ethylpyrrolidin-3-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
SMILESCCN1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)Cn2c(SCc3cccc(F)c3F)cc(=O)c3ccccc32)C1
InChIInChI=1S/C38H34F5N3O2S/c1-2-44-19-18-30(22-44)45(21-25-10-12-26(13-11-25)27-14-16-29(17-15-27)38(41,42)43)35(48)23-46-33-9-4-3-7-31(33)34(47)20-36(46)49-24-28-6-5-8-32(39)37(28)40/h3-17,20,30H,2,18-19,21-24H2,1H3
InChIKeyWDQWQNOQDURTBH-UHFFFAOYSA-N
MW691.77 g/mol
LogP8.38
Rot. Bonds10

About 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-(1-ethylpyrrolidin-3-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide

2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-(1-ethylpyrrolidin-3-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (PubChem CID 10122748) has the molecular formula C38H34F5N3O2S and a molecular weight of 691.77 g/mol. Its IUPAC name is 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-(1-ethylpyrrolidin-3-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-(1-ethylpyrrolidin-3-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
PubChem CID10122748
Molecular FormulaC38H34F5N3O2S
Molecular Weight691.77 g/mol
Exact Mass691.23
IUPAC Name2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-(1-ethylpyrrolidin-3-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
SMILESCCN1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)Cn2c(SCc3cccc(F)c3F)cc(=O)c3ccccc32)C1
InChIInChI=1S/C38H34F5N3O2S/c1-2-44-19-18-30(22-44)45(21-25-10-12-26(13-11-25)27-14-16-29(17-15-27)38(41,42)43)35(48)23-46-33-9-4-3-7-31(33)34(47)20-36(46)49-24-28-6-5-8-32(39)37(28)40/h3-17,20,30H,2,18-19,21-24H2,1H3
InChIKeyWDQWQNOQDURTBH-UHFFFAOYSA-N
XLogP8.38
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.77
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-(1-ethylpyrrolidin-3-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide with MolForge

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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-ethylpyrrolidin-3-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The IUPAC name of 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-(1-ethylpyrrolidin-3-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (CID 10122748) is 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-(1-ethylpyrrolidin-3-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.
What is the SMILES notation for 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-(1-ethylpyrrolidin-3-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The canonical SMILES for 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-(1-ethylpyrrolidin-3-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is CCN1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)Cn2c(SCc3cccc(F)c3F)cc(=O)c3ccccc32)C1.
What is the InChIKey of 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-(1-ethylpyrrolidin-3-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The InChIKey is WDQWQNOQDURTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34F5N3O2S/c1-2-44-19-18-30(22-44)45(21-25-10-12-26(13-11-25)27-14-16-29(17-15-27)38(41,42)43)35(48)23-46-33-9-4-3-7-31(33)34(47)20-36(46)49-24-28-6-5-8-32(39)37(28)40/h3-17,20,30H,2,18-19,21-24H2,1H3.
What are the key properties of 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-(1-ethylpyrrolidin-3-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-(1-ethylpyrrolidin-3-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide has a molecular weight of 691.77 g/mol, XLogP of 8.38, 10 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-ethylpyrrolidin-3-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 10122748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).