4-[(5-fluoro-2-methylphenyl)methyl-methylsulfonylamino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide

C23H21F4N3O3S — CID 140515245

IUPAC4-[(5-fluoro-2-methylphenyl)methyl-methylsulfonylamino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide
SMILESCc1ccc(F)cc1CN(c1ccc(C(=O)NCc2ccc(C(F)(F)F)nc2)cc1)S(C)(=O)=O
InChIInChI=1S/C23H21F4N3O3S/c1-15-3-7-19(24)11-18(15)14-30(34(2,32)33)20-8-5-17(6-9-20)22(31)29-13-16-4-10-21(28-12-16)23(25,26)27/h3-12H,13-14H2,1-2H3,(H,29,31)
InChIKeyIZWIJFSFOBOIBI-UHFFFAOYSA-N
MW495.50 g/mol
LogP4.44
Rot. Bonds7

About 4-[(5-fluoro-2-methylphenyl)methyl-methylsulfonylamino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide

4-[(5-fluoro-2-methylphenyl)methyl-methylsulfonylamino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide (PubChem CID 140515245) has the molecular formula C23H21F4N3O3S and a molecular weight of 495.50 g/mol. Its IUPAC name is 4-[(5-fluoro-2-methylphenyl)methyl-methylsulfonylamino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide.

Molecular Properties

Compound Name4-[(5-fluoro-2-methylphenyl)methyl-methylsulfonylamino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide
PubChem CID140515245
Molecular FormulaC23H21F4N3O3S
Molecular Weight495.50 g/mol
Exact Mass495.12
IUPAC Name4-[(5-fluoro-2-methylphenyl)methyl-methylsulfonylamino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide
SMILESCc1ccc(F)cc1CN(c1ccc(C(=O)NCc2ccc(C(F)(F)F)nc2)cc1)S(C)(=O)=O
InChIInChI=1S/C23H21F4N3O3S/c1-15-3-7-19(24)11-18(15)14-30(34(2,32)33)20-8-5-17(6-9-20)22(31)29-13-16-4-10-21(28-12-16)23(25,26)27/h3-12H,13-14H2,1-2H3,(H,29,31)
InChIKeyIZWIJFSFOBOIBI-UHFFFAOYSA-N
XLogP4.44
TPSA79.37 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 ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-fluoro-2-methylphenyl)methyl-methylsulfonylamino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide?
The IUPAC name of 4-[(5-fluoro-2-methylphenyl)methyl-methylsulfonylamino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide (CID 140515245) is 4-[(5-fluoro-2-methylphenyl)methyl-methylsulfonylamino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide.
What is the SMILES notation for 4-[(5-fluoro-2-methylphenyl)methyl-methylsulfonylamino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide?
The canonical SMILES for 4-[(5-fluoro-2-methylphenyl)methyl-methylsulfonylamino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide is Cc1ccc(F)cc1CN(c1ccc(C(=O)NCc2ccc(C(F)(F)F)nc2)cc1)S(C)(=O)=O.
What is the InChIKey of 4-[(5-fluoro-2-methylphenyl)methyl-methylsulfonylamino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide?
The InChIKey is IZWIJFSFOBOIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4N3O3S/c1-15-3-7-19(24)11-18(15)14-30(34(2,32)33)20-8-5-17(6-9-20)22(31)29-13-16-4-10-21(28-12-16)23(25,26)27/h3-12H,13-14H2,1-2H3,(H,29,31).
What are the key properties of 4-[(5-fluoro-2-methylphenyl)methyl-methylsulfonylamino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide?
4-[(5-fluoro-2-methylphenyl)methyl-methylsulfonylamino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide has a molecular weight of 495.50 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-fluoro-2-methylphenyl)methyl-methylsulfonylamino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide is sourced from PubChem (CID 140515245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).