5-[4-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]-N-(2-methylpropyl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

C26H35F3N4O3 — CID 44526930

IUPAC5-[4-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]-N-(2-methylpropyl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)CNC(=O)c1cncc(-c2ccc(CN(C)C3CCN(C)CC3)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H34N4O.C2HF3O2/c1-18(2)14-26-24(29)22-13-21(15-25-16-22)20-7-5-19(6-8-20)17-28(4)23-9-11-27(3)12-10-23;3-2(4,5)1(6)7/h5-8,13,15-16,18,23H,9-12,14,17H2,1-4H3,(H,26,29);(H,6,7)
InChIKeyPYQQRPRQRYDHBY-UHFFFAOYSA-N
MW508.59 g/mol
LogP4.29
Rot. Bonds7

About 5-[4-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]-N-(2-methylpropyl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

5-[4-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]-N-(2-methylpropyl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44526930) has the molecular formula C26H35F3N4O3 and a molecular weight of 508.59 g/mol. Its IUPAC name is 5-[4-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]-N-(2-methylpropyl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[4-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]-N-(2-methylpropyl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44526930
Molecular FormulaC26H35F3N4O3
Molecular Weight508.59 g/mol
Exact Mass508.27
IUPAC Name5-[4-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]-N-(2-methylpropyl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)CNC(=O)c1cncc(-c2ccc(CN(C)C3CCN(C)CC3)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H34N4O.C2HF3O2/c1-18(2)14-26-24(29)22-13-21(15-25-16-22)20-7-5-19(6-8-20)17-28(4)23-9-11-27(3)12-10-23;3-2(4,5)1(6)7/h5-8,13,15-16,18,23H,9-12,14,17H2,1-4H3,(H,26,29);(H,6,7)
InChIKeyPYQQRPRQRYDHBY-UHFFFAOYSA-N
XLogP4.29
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.59
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]-N-(2-methylpropyl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[4-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]-N-(2-methylpropyl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 44526930) is 5-[4-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]-N-(2-methylpropyl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[4-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]-N-(2-methylpropyl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[4-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]-N-(2-methylpropyl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is CC(C)CNC(=O)c1cncc(-c2ccc(CN(C)C3CCN(C)CC3)cc2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[4-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]-N-(2-methylpropyl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is PYQQRPRQRYDHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O.C2HF3O2/c1-18(2)14-26-24(29)22-13-21(15-25-16-22)20-7-5-19(6-8-20)17-28(4)23-9-11-27(3)12-10-23;3-2(4,5)1(6)7/h5-8,13,15-16,18,23H,9-12,14,17H2,1-4H3,(H,26,29);(H,6,7).
What are the key properties of 5-[4-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]-N-(2-methylpropyl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
5-[4-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]-N-(2-methylpropyl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 508.59 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]-N-(2-methylpropyl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44526930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).