3-(3,5-dimethyl-4-pyridinyl)-2-hydroxy-6-methyl-5-methylsulfonyl-N-[2-methyl-4-(trifluoromethylsulfonyl)phenyl]benzamide

C24H23F3N2O6S2 — CID 135907695

IUPAC3-(3,5-dimethyl-4-pyridinyl)-2-hydroxy-6-methyl-5-methylsulfonyl-N-[2-methyl-4-(trifluoromethylsulfonyl)phenyl]benzamide
SMILESCc1cc(S(=O)(=O)C(F)(F)F)ccc1NC(=O)c1c(C)c(S(C)(=O)=O)cc(-c2c(C)cncc2C)c1O
InChIInChI=1S/C24H23F3N2O6S2/c1-12-8-16(37(34,35)24(25,26)27)6-7-18(12)29-23(31)21-15(4)19(36(5,32)33)9-17(22(21)30)20-13(2)10-28-11-14(20)3/h6-11,30H,1-5H3,(H,29,31)
InChIKeyUXWJBJFDWCEZLB-UHFFFAOYSA-N
MW556.58 g/mol
LogP4.64
Rot. Bonds5

About 3-(3,5-dimethyl-4-pyridinyl)-2-hydroxy-6-methyl-5-methylsulfonyl-N-[2-methyl-4-(trifluoromethylsulfonyl)phenyl]benzamide

3-(3,5-dimethyl-4-pyridinyl)-2-hydroxy-6-methyl-5-methylsulfonyl-N-[2-methyl-4-(trifluoromethylsulfonyl)phenyl]benzamide (PubChem CID 135907695) has the molecular formula C24H23F3N2O6S2 and a molecular weight of 556.58 g/mol. Its IUPAC name is 3-(3,5-dimethyl-4-pyridinyl)-2-hydroxy-6-methyl-5-methylsulfonyl-N-[2-methyl-4-(trifluoromethylsulfonyl)phenyl]benzamide.

Molecular Properties

Compound Name3-(3,5-dimethyl-4-pyridinyl)-2-hydroxy-6-methyl-5-methylsulfonyl-N-[2-methyl-4-(trifluoromethylsulfonyl)phenyl]benzamide
PubChem CID135907695
Molecular FormulaC24H23F3N2O6S2
Molecular Weight556.58 g/mol
Exact Mass556.09
IUPAC Name3-(3,5-dimethyl-4-pyridinyl)-2-hydroxy-6-methyl-5-methylsulfonyl-N-[2-methyl-4-(trifluoromethylsulfonyl)phenyl]benzamide
SMILESCc1cc(S(=O)(=O)C(F)(F)F)ccc1NC(=O)c1c(C)c(S(C)(=O)=O)cc(-c2c(C)cncc2C)c1O
InChIInChI=1S/C24H23F3N2O6S2/c1-12-8-16(37(34,35)24(25,26)27)6-7-18(12)29-23(31)21-15(4)19(36(5,32)33)9-17(22(21)30)20-13(2)10-28-11-14(20)3/h6-11,30H,1-5H3,(H,29,31)
InChIKeyUXWJBJFDWCEZLB-UHFFFAOYSA-N
XLogP4.64
TPSA130.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.58
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-4-pyridinyl)-2-hydroxy-6-methyl-5-methylsulfonyl-N-[2-methyl-4-(trifluoromethylsulfonyl)phenyl]benzamide?
The IUPAC name of 3-(3,5-dimethyl-4-pyridinyl)-2-hydroxy-6-methyl-5-methylsulfonyl-N-[2-methyl-4-(trifluoromethylsulfonyl)phenyl]benzamide (CID 135907695) is 3-(3,5-dimethyl-4-pyridinyl)-2-hydroxy-6-methyl-5-methylsulfonyl-N-[2-methyl-4-(trifluoromethylsulfonyl)phenyl]benzamide.
What is the SMILES notation for 3-(3,5-dimethyl-4-pyridinyl)-2-hydroxy-6-methyl-5-methylsulfonyl-N-[2-methyl-4-(trifluoromethylsulfonyl)phenyl]benzamide?
The canonical SMILES for 3-(3,5-dimethyl-4-pyridinyl)-2-hydroxy-6-methyl-5-methylsulfonyl-N-[2-methyl-4-(trifluoromethylsulfonyl)phenyl]benzamide is Cc1cc(S(=O)(=O)C(F)(F)F)ccc1NC(=O)c1c(C)c(S(C)(=O)=O)cc(-c2c(C)cncc2C)c1O.
What is the InChIKey of 3-(3,5-dimethyl-4-pyridinyl)-2-hydroxy-6-methyl-5-methylsulfonyl-N-[2-methyl-4-(trifluoromethylsulfonyl)phenyl]benzamide?
The InChIKey is UXWJBJFDWCEZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N2O6S2/c1-12-8-16(37(34,35)24(25,26)27)6-7-18(12)29-23(31)21-15(4)19(36(5,32)33)9-17(22(21)30)20-13(2)10-28-11-14(20)3/h6-11,30H,1-5H3,(H,29,31).
What are the key properties of 3-(3,5-dimethyl-4-pyridinyl)-2-hydroxy-6-methyl-5-methylsulfonyl-N-[2-methyl-4-(trifluoromethylsulfonyl)phenyl]benzamide?
3-(3,5-dimethyl-4-pyridinyl)-2-hydroxy-6-methyl-5-methylsulfonyl-N-[2-methyl-4-(trifluoromethylsulfonyl)phenyl]benzamide has a molecular weight of 556.58 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-4-pyridinyl)-2-hydroxy-6-methyl-5-methylsulfonyl-N-[2-methyl-4-(trifluoromethylsulfonyl)phenyl]benzamide is sourced from PubChem (CID 135907695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).