2-[4-[(2-fluoro-3-methylphenyl)methyl-methylsulfonylamino]phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide

C23H21F4N3O3S — CID 69184948

IUPAC2-[4-[(2-fluoro-3-methylphenyl)methyl-methylsulfonylamino]phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide
SMILESCc1cccc(CN(c2ccc(C(C(N)=O)c3ccc(C(F)(F)F)nc3)cc2)S(C)(=O)=O)c1F
InChIInChI=1S/C23H21F4N3O3S/c1-14-4-3-5-17(21(14)24)13-30(34(2,32)33)18-9-6-15(7-10-18)20(22(28)31)16-8-11-19(29-12-16)23(25,26)27/h3-12,20H,13H2,1-2H3,(H2,28,31)
InChIKeyMGTQHDZIUJPPDF-UHFFFAOYSA-N
MW495.50 g/mol
LogP4.13
Rot. Bonds7

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

2-[4-[(2-fluoro-3-methylphenyl)methyl-methylsulfonylamino]phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide (PubChem CID 69184948) has the molecular formula C23H21F4N3O3S and a molecular weight of 495.50 g/mol. Its IUPAC name is 2-[4-[(2-fluoro-3-methylphenyl)methyl-methylsulfonylamino]phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-[4-[(2-fluoro-3-methylphenyl)methyl-methylsulfonylamino]phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide
PubChem CID69184948
Molecular FormulaC23H21F4N3O3S
Molecular Weight495.50 g/mol
Exact Mass495.12
IUPAC Name2-[4-[(2-fluoro-3-methylphenyl)methyl-methylsulfonylamino]phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide
SMILESCc1cccc(CN(c2ccc(C(C(N)=O)c3ccc(C(F)(F)F)nc3)cc2)S(C)(=O)=O)c1F
InChIInChI=1S/C23H21F4N3O3S/c1-14-4-3-5-17(21(14)24)13-30(34(2,32)33)18-9-6-15(7-10-18)20(22(28)31)16-8-11-19(29-12-16)23(25,26)27/h3-12,20H,13H2,1-2H3,(H2,28,31)
InChIKeyMGTQHDZIUJPPDF-UHFFFAOYSA-N
XLogP4.13
TPSA93.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.50
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-fluoro-3-methylphenyl)methyl-methylsulfonylamino]phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide?
The IUPAC name of 2-[4-[(2-fluoro-3-methylphenyl)methyl-methylsulfonylamino]phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide (CID 69184948) is 2-[4-[(2-fluoro-3-methylphenyl)methyl-methylsulfonylamino]phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide.
What is the SMILES notation for 2-[4-[(2-fluoro-3-methylphenyl)methyl-methylsulfonylamino]phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide?
The canonical SMILES for 2-[4-[(2-fluoro-3-methylphenyl)methyl-methylsulfonylamino]phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide is Cc1cccc(CN(c2ccc(C(C(N)=O)c3ccc(C(F)(F)F)nc3)cc2)S(C)(=O)=O)c1F.
What is the InChIKey of 2-[4-[(2-fluoro-3-methylphenyl)methyl-methylsulfonylamino]phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide?
The InChIKey is MGTQHDZIUJPPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4N3O3S/c1-14-4-3-5-17(21(14)24)13-30(34(2,32)33)18-9-6-15(7-10-18)20(22(28)31)16-8-11-19(29-12-16)23(25,26)27/h3-12,20H,13H2,1-2H3,(H2,28,31).
What are the key properties of 2-[4-[(2-fluoro-3-methylphenyl)methyl-methylsulfonylamino]phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide?
2-[4-[(2-fluoro-3-methylphenyl)methyl-methylsulfonylamino]phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide has a molecular weight of 495.50 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-fluoro-3-methylphenyl)methyl-methylsulfonylamino]phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide is sourced from PubChem (CID 69184948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).