1-cyclobutyl-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

C26H25F3N2O4S — CID 73296114

IUPAC1-cyclobutyl-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCc1c(-c2cccc(C(F)(F)F)c2)c(=O)c(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cn1C1CCC1
InChIInChI=1S/C26H25F3N2O4S/c1-16-23(18-5-3-6-19(13-18)26(27,28)29)24(32)22(15-31(16)20-7-4-8-20)25(33)30-14-17-9-11-21(12-10-17)36(2,34)35/h3,5-6,9-13,15,20H,4,7-8,14H2,1-2H3,(H,30,33)
InChIKeyQMGSHQZJBAJGOP-UHFFFAOYSA-N
MW518.56 g/mol
LogP4.90
Rot. Bonds6

About 1-cyclobutyl-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

1-cyclobutyl-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 73296114) has the molecular formula C26H25F3N2O4S and a molecular weight of 518.56 g/mol. Its IUPAC name is 1-cyclobutyl-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-cyclobutyl-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
PubChem CID73296114
Molecular FormulaC26H25F3N2O4S
Molecular Weight518.56 g/mol
Exact Mass518.15
IUPAC Name1-cyclobutyl-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCc1c(-c2cccc(C(F)(F)F)c2)c(=O)c(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cn1C1CCC1
InChIInChI=1S/C26H25F3N2O4S/c1-16-23(18-5-3-6-19(13-18)26(27,28)29)24(32)22(15-31(16)20-7-4-8-20)25(33)30-14-17-9-11-21(12-10-17)36(2,34)35/h3,5-6,9-13,15,20H,4,7-8,14H2,1-2H3,(H,30,33)
InChIKeyQMGSHQZJBAJGOP-UHFFFAOYSA-N
XLogP4.90
TPSA85.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.56
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 1-cyclobutyl-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 73296114) is 1-cyclobutyl-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 1-cyclobutyl-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 1-cyclobutyl-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is Cc1c(-c2cccc(C(F)(F)F)c2)c(=O)c(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cn1C1CCC1.
What is the InChIKey of 1-cyclobutyl-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The InChIKey is QMGSHQZJBAJGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N2O4S/c1-16-23(18-5-3-6-19(13-18)26(27,28)29)24(32)22(15-31(16)20-7-4-8-20)25(33)30-14-17-9-11-21(12-10-17)36(2,34)35/h3,5-6,9-13,15,20H,4,7-8,14H2,1-2H3,(H,30,33).
What are the key properties of 1-cyclobutyl-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
1-cyclobutyl-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 518.56 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 73296114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).