6-methyl-N-[[4-[methylsulfonyl(propyl)amino]phenyl]methyl]-2-oxo-N-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide

C25H26F3N3O4S — CID 69164953

IUPAC6-methyl-N-[[4-[methylsulfonyl(propyl)amino]phenyl]methyl]-2-oxo-N-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide
SMILESCCCN(c1ccc(CN(C(=O)c2ccc(C)[nH]c2=O)c2cccc(C(F)(F)F)c2)cc1)S(C)(=O)=O
InChIInChI=1S/C25H26F3N3O4S/c1-4-14-31(36(3,34)35)20-11-9-18(10-12-20)16-30(21-7-5-6-19(15-21)25(26,27)28)24(33)22-13-8-17(2)29-23(22)32/h5-13,15H,4,14,16H2,1-3H3,(H,29,32)
InChIKeyJVJNKDLGZLOBGL-UHFFFAOYSA-N
MW521.56 g/mol
LogP4.73
Rot. Bonds8

About 6-methyl-N-[[4-[methylsulfonyl(propyl)amino]phenyl]methyl]-2-oxo-N-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide

6-methyl-N-[[4-[methylsulfonyl(propyl)amino]phenyl]methyl]-2-oxo-N-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide (PubChem CID 69164953) has the molecular formula C25H26F3N3O4S and a molecular weight of 521.56 g/mol. Its IUPAC name is 6-methyl-N-[[4-[methylsulfonyl(propyl)amino]phenyl]methyl]-2-oxo-N-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide.

Molecular Properties

Compound Name6-methyl-N-[[4-[methylsulfonyl(propyl)amino]phenyl]methyl]-2-oxo-N-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide
PubChem CID69164953
Molecular FormulaC25H26F3N3O4S
Molecular Weight521.56 g/mol
Exact Mass521.16
IUPAC Name6-methyl-N-[[4-[methylsulfonyl(propyl)amino]phenyl]methyl]-2-oxo-N-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide
SMILESCCCN(c1ccc(CN(C(=O)c2ccc(C)[nH]c2=O)c2cccc(C(F)(F)F)c2)cc1)S(C)(=O)=O
InChIInChI=1S/C25H26F3N3O4S/c1-4-14-31(36(3,34)35)20-11-9-18(10-12-20)16-30(21-7-5-6-19(15-21)25(26,27)28)24(33)22-13-8-17(2)29-23(22)32/h5-13,15H,4,14,16H2,1-3H3,(H,29,32)
InChIKeyJVJNKDLGZLOBGL-UHFFFAOYSA-N
XLogP4.73
TPSA90.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.56
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[[4-[methylsulfonyl(propyl)amino]phenyl]methyl]-2-oxo-N-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide?
The IUPAC name of 6-methyl-N-[[4-[methylsulfonyl(propyl)amino]phenyl]methyl]-2-oxo-N-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide (CID 69164953) is 6-methyl-N-[[4-[methylsulfonyl(propyl)amino]phenyl]methyl]-2-oxo-N-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide.
What is the SMILES notation for 6-methyl-N-[[4-[methylsulfonyl(propyl)amino]phenyl]methyl]-2-oxo-N-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide?
The canonical SMILES for 6-methyl-N-[[4-[methylsulfonyl(propyl)amino]phenyl]methyl]-2-oxo-N-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide is CCCN(c1ccc(CN(C(=O)c2ccc(C)[nH]c2=O)c2cccc(C(F)(F)F)c2)cc1)S(C)(=O)=O.
What is the InChIKey of 6-methyl-N-[[4-[methylsulfonyl(propyl)amino]phenyl]methyl]-2-oxo-N-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide?
The InChIKey is JVJNKDLGZLOBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O4S/c1-4-14-31(36(3,34)35)20-11-9-18(10-12-20)16-30(21-7-5-6-19(15-21)25(26,27)28)24(33)22-13-8-17(2)29-23(22)32/h5-13,15H,4,14,16H2,1-3H3,(H,29,32).
What are the key properties of 6-methyl-N-[[4-[methylsulfonyl(propyl)amino]phenyl]methyl]-2-oxo-N-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide?
6-methyl-N-[[4-[methylsulfonyl(propyl)amino]phenyl]methyl]-2-oxo-N-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide has a molecular weight of 521.56 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-[[4-[methylsulfonyl(propyl)amino]phenyl]methyl]-2-oxo-N-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide is sourced from PubChem (CID 69164953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).