4-[(4-methoxy-3-methyl-2-pyridinyl)methyl-methylsulfonylamino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide

C23H23F3N4O4S — CID 69185434

IUPAC4-[(4-methoxy-3-methyl-2-pyridinyl)methyl-methylsulfonylamino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide
SMILESCOc1ccnc(CN(c2ccc(C(=O)NCc3ccc(C(F)(F)F)nc3)cc2)S(C)(=O)=O)c1C
InChIInChI=1S/C23H23F3N4O4S/c1-15-19(27-11-10-20(15)34-2)14-30(35(3,32)33)18-7-5-17(6-8-18)22(31)29-13-16-4-9-21(28-12-16)23(24,25)26/h4-12H,13-14H2,1-3H3,(H,29,31)
InChIKeyUZGRVAZYVBIPKN-UHFFFAOYSA-N
MW508.52 g/mol
LogP3.71
Rot. Bonds8

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

4-[(4-methoxy-3-methyl-2-pyridinyl)methyl-methylsulfonylamino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide (PubChem CID 69185434) has the molecular formula C23H23F3N4O4S and a molecular weight of 508.52 g/mol. Its IUPAC name is 4-[(4-methoxy-3-methyl-2-pyridinyl)methyl-methylsulfonylamino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide.

Molecular Properties

Compound Name4-[(4-methoxy-3-methyl-2-pyridinyl)methyl-methylsulfonylamino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide
PubChem CID69185434
Molecular FormulaC23H23F3N4O4S
Molecular Weight508.52 g/mol
Exact Mass508.14
IUPAC Name4-[(4-methoxy-3-methyl-2-pyridinyl)methyl-methylsulfonylamino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide
SMILESCOc1ccnc(CN(c2ccc(C(=O)NCc3ccc(C(F)(F)F)nc3)cc2)S(C)(=O)=O)c1C
InChIInChI=1S/C23H23F3N4O4S/c1-15-19(27-11-10-20(15)34-2)14-30(35(3,32)33)18-7-5-17(6-8-18)22(31)29-13-16-4-9-21(28-12-16)23(24,25)26/h4-12H,13-14H2,1-3H3,(H,29,31)
InChIKeyUZGRVAZYVBIPKN-UHFFFAOYSA-N
XLogP3.71
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.52
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxy-3-methyl-2-pyridinyl)methyl-methylsulfonylamino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide?
The IUPAC name of 4-[(4-methoxy-3-methyl-2-pyridinyl)methyl-methylsulfonylamino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide (CID 69185434) is 4-[(4-methoxy-3-methyl-2-pyridinyl)methyl-methylsulfonylamino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide.
What is the SMILES notation for 4-[(4-methoxy-3-methyl-2-pyridinyl)methyl-methylsulfonylamino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide?
The canonical SMILES for 4-[(4-methoxy-3-methyl-2-pyridinyl)methyl-methylsulfonylamino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide is COc1ccnc(CN(c2ccc(C(=O)NCc3ccc(C(F)(F)F)nc3)cc2)S(C)(=O)=O)c1C.
What is the InChIKey of 4-[(4-methoxy-3-methyl-2-pyridinyl)methyl-methylsulfonylamino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide?
The InChIKey is UZGRVAZYVBIPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O4S/c1-15-19(27-11-10-20(15)34-2)14-30(35(3,32)33)18-7-5-17(6-8-18)22(31)29-13-16-4-9-21(28-12-16)23(24,25)26/h4-12H,13-14H2,1-3H3,(H,29,31).
What are the key properties of 4-[(4-methoxy-3-methyl-2-pyridinyl)methyl-methylsulfonylamino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide?
4-[(4-methoxy-3-methyl-2-pyridinyl)methyl-methylsulfonylamino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide has a molecular weight of 508.52 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxy-3-methyl-2-pyridinyl)methyl-methylsulfonylamino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide is sourced from PubChem (CID 69185434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).