3-methoxy-1-methyl-2-oxo-N-[1-[3-[2-(trifluoromethyl)anilino]phenyl]ethyl]pyridine-4-carboxamide

C23H22F3N3O3 — CID 90342928

IUPAC3-methoxy-1-methyl-2-oxo-N-[1-[3-[2-(trifluoromethyl)anilino]phenyl]ethyl]pyridine-4-carboxamide
SMILESCOc1c(C(=O)NC(C)c2cccc(Nc3ccccc3C(F)(F)F)c2)ccn(C)c1=O
InChIInChI=1S/C23H22F3N3O3/c1-14(27-21(30)17-11-12-29(2)22(31)20(17)32-3)15-7-6-8-16(13-15)28-19-10-5-4-9-18(19)23(24,25)26/h4-14,28H,1-3H3,(H,27,30)
InChIKeyWBTKJJXGBGWZTM-UHFFFAOYSA-N
MW445.44 g/mol
LogP4.65
Rot. Bonds6

About 3-methoxy-1-methyl-2-oxo-N-[1-[3-[2-(trifluoromethyl)anilino]phenyl]ethyl]pyridine-4-carboxamide

3-methoxy-1-methyl-2-oxo-N-[1-[3-[2-(trifluoromethyl)anilino]phenyl]ethyl]pyridine-4-carboxamide (PubChem CID 90342928) has the molecular formula C23H22F3N3O3 and a molecular weight of 445.44 g/mol. Its IUPAC name is 3-methoxy-1-methyl-2-oxo-N-[1-[3-[2-(trifluoromethyl)anilino]phenyl]ethyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name3-methoxy-1-methyl-2-oxo-N-[1-[3-[2-(trifluoromethyl)anilino]phenyl]ethyl]pyridine-4-carboxamide
PubChem CID90342928
Molecular FormulaC23H22F3N3O3
Molecular Weight445.44 g/mol
Exact Mass445.16
IUPAC Name3-methoxy-1-methyl-2-oxo-N-[1-[3-[2-(trifluoromethyl)anilino]phenyl]ethyl]pyridine-4-carboxamide
SMILESCOc1c(C(=O)NC(C)c2cccc(Nc3ccccc3C(F)(F)F)c2)ccn(C)c1=O
InChIInChI=1S/C23H22F3N3O3/c1-14(27-21(30)17-11-12-29(2)22(31)20(17)32-3)15-7-6-8-16(13-15)28-19-10-5-4-9-18(19)23(24,25)26/h4-14,28H,1-3H3,(H,27,30)
InChIKeyWBTKJJXGBGWZTM-UHFFFAOYSA-N
XLogP4.65
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-methyl-2-oxo-N-[1-[3-[2-(trifluoromethyl)anilino]phenyl]ethyl]pyridine-4-carboxamide?
The IUPAC name of 3-methoxy-1-methyl-2-oxo-N-[1-[3-[2-(trifluoromethyl)anilino]phenyl]ethyl]pyridine-4-carboxamide (CID 90342928) is 3-methoxy-1-methyl-2-oxo-N-[1-[3-[2-(trifluoromethyl)anilino]phenyl]ethyl]pyridine-4-carboxamide.
What is the SMILES notation for 3-methoxy-1-methyl-2-oxo-N-[1-[3-[2-(trifluoromethyl)anilino]phenyl]ethyl]pyridine-4-carboxamide?
The canonical SMILES for 3-methoxy-1-methyl-2-oxo-N-[1-[3-[2-(trifluoromethyl)anilino]phenyl]ethyl]pyridine-4-carboxamide is COc1c(C(=O)NC(C)c2cccc(Nc3ccccc3C(F)(F)F)c2)ccn(C)c1=O.
What is the InChIKey of 3-methoxy-1-methyl-2-oxo-N-[1-[3-[2-(trifluoromethyl)anilino]phenyl]ethyl]pyridine-4-carboxamide?
The InChIKey is WBTKJJXGBGWZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O3/c1-14(27-21(30)17-11-12-29(2)22(31)20(17)32-3)15-7-6-8-16(13-15)28-19-10-5-4-9-18(19)23(24,25)26/h4-14,28H,1-3H3,(H,27,30).
What are the key properties of 3-methoxy-1-methyl-2-oxo-N-[1-[3-[2-(trifluoromethyl)anilino]phenyl]ethyl]pyridine-4-carboxamide?
3-methoxy-1-methyl-2-oxo-N-[1-[3-[2-(trifluoromethyl)anilino]phenyl]ethyl]pyridine-4-carboxamide has a molecular weight of 445.44 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-methyl-2-oxo-N-[1-[3-[2-(trifluoromethyl)anilino]phenyl]ethyl]pyridine-4-carboxamide is sourced from PubChem (CID 90342928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).