2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-(3,4-difluorophenyl)sulfonylamino]phenyl]-4-oxobutanoic acid

C31H23ClF5NO5S — CID 87769347

IUPAC2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-(3,4-difluorophenyl)sulfonylamino]phenyl]-4-oxobutanoic acid
SMILESO=C(CC(Cc1ccccc1)C(=O)O)c1cccc(N(Cc2ccc(Cl)c(C(F)(F)F)c2)S(=O)(=O)c2ccc(F)c(F)c2)c1
InChIInChI=1S/C31H23ClF5NO5S/c32-26-11-9-20(14-25(26)31(35,36)37)18-38(44(42,43)24-10-12-27(33)28(34)17-24)23-8-4-7-21(15-23)29(39)16-22(30(40)41)13-19-5-2-1-3-6-19/h1-12,14-15,17,22H,13,16,18H2,(H,40,41)
InChIKeyVKEMIIHGKIDUKZ-UHFFFAOYSA-N
MW652.04 g/mol
LogP7.55
Rot. Bonds11

About 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-(3,4-difluorophenyl)sulfonylamino]phenyl]-4-oxobutanoic acid

2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-(3,4-difluorophenyl)sulfonylamino]phenyl]-4-oxobutanoic acid (PubChem CID 87769347) has the molecular formula C31H23ClF5NO5S and a molecular weight of 652.04 g/mol. Its IUPAC name is 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-(3,4-difluorophenyl)sulfonylamino]phenyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-(3,4-difluorophenyl)sulfonylamino]phenyl]-4-oxobutanoic acid
PubChem CID87769347
Molecular FormulaC31H23ClF5NO5S
Molecular Weight652.04 g/mol
Exact Mass651.09
IUPAC Name2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-(3,4-difluorophenyl)sulfonylamino]phenyl]-4-oxobutanoic acid
SMILESO=C(CC(Cc1ccccc1)C(=O)O)c1cccc(N(Cc2ccc(Cl)c(C(F)(F)F)c2)S(=O)(=O)c2ccc(F)c(F)c2)c1
InChIInChI=1S/C31H23ClF5NO5S/c32-26-11-9-20(14-25(26)31(35,36)37)18-38(44(42,43)24-10-12-27(33)28(34)17-24)23-8-4-7-21(15-23)29(39)16-22(30(40)41)13-19-5-2-1-3-6-19/h1-12,14-15,17,22H,13,16,18H2,(H,40,41)
InChIKeyVKEMIIHGKIDUKZ-UHFFFAOYSA-N
XLogP7.55
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.04
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-(3,4-difluorophenyl)sulfonylamino]phenyl]-4-oxobutanoic acid?
The IUPAC name of 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-(3,4-difluorophenyl)sulfonylamino]phenyl]-4-oxobutanoic acid (CID 87769347) is 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-(3,4-difluorophenyl)sulfonylamino]phenyl]-4-oxobutanoic acid.
What is the SMILES notation for 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-(3,4-difluorophenyl)sulfonylamino]phenyl]-4-oxobutanoic acid?
The canonical SMILES for 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-(3,4-difluorophenyl)sulfonylamino]phenyl]-4-oxobutanoic acid is O=C(CC(Cc1ccccc1)C(=O)O)c1cccc(N(Cc2ccc(Cl)c(C(F)(F)F)c2)S(=O)(=O)c2ccc(F)c(F)c2)c1.
What is the InChIKey of 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-(3,4-difluorophenyl)sulfonylamino]phenyl]-4-oxobutanoic acid?
The InChIKey is VKEMIIHGKIDUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23ClF5NO5S/c32-26-11-9-20(14-25(26)31(35,36)37)18-38(44(42,43)24-10-12-27(33)28(34)17-24)23-8-4-7-21(15-23)29(39)16-22(30(40)41)13-19-5-2-1-3-6-19/h1-12,14-15,17,22H,13,16,18H2,(H,40,41).
What are the key properties of 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-(3,4-difluorophenyl)sulfonylamino]phenyl]-4-oxobutanoic acid?
2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-(3,4-difluorophenyl)sulfonylamino]phenyl]-4-oxobutanoic acid has a molecular weight of 652.04 g/mol, XLogP of 7.55, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-(3,4-difluorophenyl)sulfonylamino]phenyl]-4-oxobutanoic acid is sourced from PubChem (CID 87769347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).