methyl 6-[[2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-3-(oxan-2-yl)propanoyl]amino]pyridine-3-carboxylate

C23H25F3N2O6S — CID 10029454

IUPACmethyl 6-[[2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-3-(oxan-2-yl)propanoyl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)C(CC2CCCCO2)c2ccc(S(C)(=O)=O)c(C(F)(F)F)c2)nc1
InChIInChI=1S/C23H25F3N2O6S/c1-33-22(30)15-7-9-20(27-13-15)28-21(29)17(12-16-5-3-4-10-34-16)14-6-8-19(35(2,31)32)18(11-14)23(24,25)26/h6-9,11,13,16-17H,3-5,10,12H2,1-2H3,(H,27,28,29)
InChIKeySJRODUKFGFUHDL-UHFFFAOYSA-N
MW514.52 g/mol
LogP3.97
Rot. Bonds7

About methyl 6-[[2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-3-(oxan-2-yl)propanoyl]amino]pyridine-3-carboxylate

methyl 6-[[2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-3-(oxan-2-yl)propanoyl]amino]pyridine-3-carboxylate (PubChem CID 10029454) has the molecular formula C23H25F3N2O6S and a molecular weight of 514.52 g/mol. Its IUPAC name is methyl 6-[[2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-3-(oxan-2-yl)propanoyl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-3-(oxan-2-yl)propanoyl]amino]pyridine-3-carboxylate
PubChem CID10029454
Molecular FormulaC23H25F3N2O6S
Molecular Weight514.52 g/mol
Exact Mass514.14
IUPAC Namemethyl 6-[[2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-3-(oxan-2-yl)propanoyl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)C(CC2CCCCO2)c2ccc(S(C)(=O)=O)c(C(F)(F)F)c2)nc1
InChIInChI=1S/C23H25F3N2O6S/c1-33-22(30)15-7-9-20(27-13-15)28-21(29)17(12-16-5-3-4-10-34-16)14-6-8-19(35(2,31)32)18(11-14)23(24,25)26/h6-9,11,13,16-17H,3-5,10,12H2,1-2H3,(H,27,28,29)
InChIKeySJRODUKFGFUHDL-UHFFFAOYSA-N
XLogP3.97
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.52
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-3-(oxan-2-yl)propanoyl]amino]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-3-(oxan-2-yl)propanoyl]amino]pyridine-3-carboxylate (CID 10029454) is methyl 6-[[2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-3-(oxan-2-yl)propanoyl]amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-3-(oxan-2-yl)propanoyl]amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-3-(oxan-2-yl)propanoyl]amino]pyridine-3-carboxylate is COC(=O)c1ccc(NC(=O)C(CC2CCCCO2)c2ccc(S(C)(=O)=O)c(C(F)(F)F)c2)nc1.
What is the InChIKey of methyl 6-[[2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-3-(oxan-2-yl)propanoyl]amino]pyridine-3-carboxylate?
The InChIKey is SJRODUKFGFUHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O6S/c1-33-22(30)15-7-9-20(27-13-15)28-21(29)17(12-16-5-3-4-10-34-16)14-6-8-19(35(2,31)32)18(11-14)23(24,25)26/h6-9,11,13,16-17H,3-5,10,12H2,1-2H3,(H,27,28,29).
What are the key properties of methyl 6-[[2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-3-(oxan-2-yl)propanoyl]amino]pyridine-3-carboxylate?
methyl 6-[[2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-3-(oxan-2-yl)propanoyl]amino]pyridine-3-carboxylate has a molecular weight of 514.52 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-3-(oxan-2-yl)propanoyl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 10029454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).