2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-(2H-tetrazol-5-ylmethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide

C34H25F5N6O2S — CID 10240336

IUPAC2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-(2H-tetrazol-5-ylmethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
SMILESO=C(Cn1c(SCc2cccc(F)c2F)cc(=O)c2ccccc21)N(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)Cc1nn[nH]n1
InChIInChI=1S/C34H25F5N6O2S/c35-27-6-3-4-24(33(27)36)20-48-32-16-29(46)26-5-1-2-7-28(26)45(32)19-31(47)44(18-30-40-42-43-41-30)17-21-8-10-22(11-9-21)23-12-14-25(15-13-23)34(37,38)39/h1-16H,17-20H2,(H,40,41,42,43)
InChIKeyGBJDVQDBLROTBD-UHFFFAOYSA-N
MW676.67 g/mol
LogP7.00
Rot. Bonds10

About 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-(2H-tetrazol-5-ylmethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide

2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-(2H-tetrazol-5-ylmethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (PubChem CID 10240336) has the molecular formula C34H25F5N6O2S and a molecular weight of 676.67 g/mol. Its IUPAC name is 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-(2H-tetrazol-5-ylmethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-(2H-tetrazol-5-ylmethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
PubChem CID10240336
Molecular FormulaC34H25F5N6O2S
Molecular Weight676.67 g/mol
Exact Mass676.17
IUPAC Name2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-(2H-tetrazol-5-ylmethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
SMILESO=C(Cn1c(SCc2cccc(F)c2F)cc(=O)c2ccccc21)N(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)Cc1nn[nH]n1
InChIInChI=1S/C34H25F5N6O2S/c35-27-6-3-4-24(33(27)36)20-48-32-16-29(46)26-5-1-2-7-28(26)45(32)19-31(47)44(18-30-40-42-43-41-30)17-21-8-10-22(11-9-21)23-12-14-25(15-13-23)34(37,38)39/h1-16H,17-20H2,(H,40,41,42,43)
InChIKeyGBJDVQDBLROTBD-UHFFFAOYSA-N
XLogP7.00
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.67
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-(2H-tetrazol-5-ylmethyl)-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-(2H-tetrazol-5-ylmethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The IUPAC name of 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-(2H-tetrazol-5-ylmethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (CID 10240336) is 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-(2H-tetrazol-5-ylmethyl)-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-(2H-tetrazol-5-ylmethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The canonical SMILES for 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-(2H-tetrazol-5-ylmethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is O=C(Cn1c(SCc2cccc(F)c2F)cc(=O)c2ccccc21)N(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)Cc1nn[nH]n1.
What is the InChIKey of 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-(2H-tetrazol-5-ylmethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The InChIKey is GBJDVQDBLROTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25F5N6O2S/c35-27-6-3-4-24(33(27)36)20-48-32-16-29(46)26-5-1-2-7-28(26)45(32)19-31(47)44(18-30-40-42-43-41-30)17-21-8-10-22(11-9-21)23-12-14-25(15-13-23)34(37,38)39/h1-16H,17-20H2,(H,40,41,42,43).
What are the key properties of 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-(2H-tetrazol-5-ylmethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-(2H-tetrazol-5-ylmethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide has a molecular weight of 676.67 g/mol, XLogP of 7.00, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-(2H-tetrazol-5-ylmethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 10240336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).