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

C27H29F3N2O4S — CID 73296557

IUPAC6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxo-1-pentan-3-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCCC(CC)n1cc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)c(=O)c(-c2cccc(C(F)(F)F)c2)c1C
InChIInChI=1S/C27H29F3N2O4S/c1-5-21(6-2)32-16-23(26(34)31-15-18-10-12-22(13-11-18)37(4,35)36)25(33)24(17(32)3)19-8-7-9-20(14-19)27(28,29)30/h7-14,16,21H,5-6,15H2,1-4H3,(H,31,34)
InChIKeyZKRWRGGNUKNVBJ-UHFFFAOYSA-N
MW534.60 g/mol
LogP5.54
Rot. Bonds8

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

6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxo-1-pentan-3-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 73296557) has the molecular formula C27H29F3N2O4S and a molecular weight of 534.60 g/mol. Its IUPAC name is 6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxo-1-pentan-3-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxo-1-pentan-3-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
PubChem CID73296557
Molecular FormulaC27H29F3N2O4S
Molecular Weight534.60 g/mol
Exact Mass534.18
IUPAC Name6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxo-1-pentan-3-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCCC(CC)n1cc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)c(=O)c(-c2cccc(C(F)(F)F)c2)c1C
InChIInChI=1S/C27H29F3N2O4S/c1-5-21(6-2)32-16-23(26(34)31-15-18-10-12-22(13-11-18)37(4,35)36)25(33)24(17(32)3)19-8-7-9-20(14-19)27(28,29)30/h7-14,16,21H,5-6,15H2,1-4H3,(H,31,34)
InChIKeyZKRWRGGNUKNVBJ-UHFFFAOYSA-N
XLogP5.54
TPSA85.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.60
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxo-1-pentan-3-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxo-1-pentan-3-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 73296557) is 6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxo-1-pentan-3-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxo-1-pentan-3-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxo-1-pentan-3-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is CCC(CC)n1cc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)c(=O)c(-c2cccc(C(F)(F)F)c2)c1C.
What is the InChIKey of 6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxo-1-pentan-3-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The InChIKey is ZKRWRGGNUKNVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N2O4S/c1-5-21(6-2)32-16-23(26(34)31-15-18-10-12-22(13-11-18)37(4,35)36)25(33)24(17(32)3)19-8-7-9-20(14-19)27(28,29)30/h7-14,16,21H,5-6,15H2,1-4H3,(H,31,34).
What are the key properties of 6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxo-1-pentan-3-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxo-1-pentan-3-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 534.60 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxo-1-pentan-3-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 73296557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).