2-[4-[(2,3-difluorophenyl)methyl-methylsulfonylamino]phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide

C22H18F5N3O3S — CID 69185074

IUPAC2-[4-[(2,3-difluorophenyl)methyl-methylsulfonylamino]phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide
SMILESCS(=O)(=O)N(Cc1cccc(F)c1F)c1ccc(C(C(N)=O)c2ccc(C(F)(F)F)nc2)cc1
InChIInChI=1S/C22H18F5N3O3S/c1-34(32,33)30(12-15-3-2-4-17(23)20(15)24)16-8-5-13(6-9-16)19(21(28)31)14-7-10-18(29-11-14)22(25,26)27/h2-11,19H,12H2,1H3,(H2,28,31)
InChIKeyHOSMNEMDOFREGN-UHFFFAOYSA-N
MW499.46 g/mol
LogP3.96
Rot. Bonds7

About 2-[4-[(2,3-difluorophenyl)methyl-methylsulfonylamino]phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide

2-[4-[(2,3-difluorophenyl)methyl-methylsulfonylamino]phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide (PubChem CID 69185074) has the molecular formula C22H18F5N3O3S and a molecular weight of 499.46 g/mol. Its IUPAC name is 2-[4-[(2,3-difluorophenyl)methyl-methylsulfonylamino]phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-[4-[(2,3-difluorophenyl)methyl-methylsulfonylamino]phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide
PubChem CID69185074
Molecular FormulaC22H18F5N3O3S
Molecular Weight499.46 g/mol
Exact Mass499.10
IUPAC Name2-[4-[(2,3-difluorophenyl)methyl-methylsulfonylamino]phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide
SMILESCS(=O)(=O)N(Cc1cccc(F)c1F)c1ccc(C(C(N)=O)c2ccc(C(F)(F)F)nc2)cc1
InChIInChI=1S/C22H18F5N3O3S/c1-34(32,33)30(12-15-3-2-4-17(23)20(15)24)16-8-5-13(6-9-16)19(21(28)31)14-7-10-18(29-11-14)22(25,26)27/h2-11,19H,12H2,1H3,(H2,28,31)
InChIKeyHOSMNEMDOFREGN-UHFFFAOYSA-N
XLogP3.96
TPSA93.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.46
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[(2,3-difluorophenyl)methyl-methylsulfonylamino]phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,3-difluorophenyl)methyl-methylsulfonylamino]phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide?
The IUPAC name of 2-[4-[(2,3-difluorophenyl)methyl-methylsulfonylamino]phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide (CID 69185074) is 2-[4-[(2,3-difluorophenyl)methyl-methylsulfonylamino]phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide.
What is the SMILES notation for 2-[4-[(2,3-difluorophenyl)methyl-methylsulfonylamino]phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide?
The canonical SMILES for 2-[4-[(2,3-difluorophenyl)methyl-methylsulfonylamino]phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide is CS(=O)(=O)N(Cc1cccc(F)c1F)c1ccc(C(C(N)=O)c2ccc(C(F)(F)F)nc2)cc1.
What is the InChIKey of 2-[4-[(2,3-difluorophenyl)methyl-methylsulfonylamino]phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide?
The InChIKey is HOSMNEMDOFREGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F5N3O3S/c1-34(32,33)30(12-15-3-2-4-17(23)20(15)24)16-8-5-13(6-9-16)19(21(28)31)14-7-10-18(29-11-14)22(25,26)27/h2-11,19H,12H2,1H3,(H2,28,31).
What are the key properties of 2-[4-[(2,3-difluorophenyl)methyl-methylsulfonylamino]phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide?
2-[4-[(2,3-difluorophenyl)methyl-methylsulfonylamino]phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide has a molecular weight of 499.46 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,3-difluorophenyl)methyl-methylsulfonylamino]phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide is sourced from PubChem (CID 69185074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).