6-[4-(2-methylphenyl)piperidin-1-yl]-N-propylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid

C23H28F3N3O3 — CID 44527508

IUPAC6-[4-(2-methylphenyl)piperidin-1-yl]-N-propylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCCNC(=O)c1ccc(N2CCC(c3ccccc3C)CC2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H27N3O.C2HF3O2/c1-3-12-22-21(25)18-8-9-20(23-15-18)24-13-10-17(11-14-24)19-7-5-4-6-16(19)2;3-2(4,5)1(6)7/h4-9,15,17H,3,10-14H2,1-2H3,(H,22,25);(H,6,7)
InChIKeyAGLFOOQVQDYSMJ-UHFFFAOYSA-N
MW451.49 g/mol
LogP4.55
Rot. Bonds5

About 6-[4-(2-methylphenyl)piperidin-1-yl]-N-propylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid

6-[4-(2-methylphenyl)piperidin-1-yl]-N-propylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44527508) has the molecular formula C23H28F3N3O3 and a molecular weight of 451.49 g/mol. Its IUPAC name is 6-[4-(2-methylphenyl)piperidin-1-yl]-N-propylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-[4-(2-methylphenyl)piperidin-1-yl]-N-propylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44527508
Molecular FormulaC23H28F3N3O3
Molecular Weight451.49 g/mol
Exact Mass451.21
IUPAC Name6-[4-(2-methylphenyl)piperidin-1-yl]-N-propylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCCNC(=O)c1ccc(N2CCC(c3ccccc3C)CC2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H27N3O.C2HF3O2/c1-3-12-22-21(25)18-8-9-20(23-15-18)24-13-10-17(11-14-24)19-7-5-4-6-16(19)2;3-2(4,5)1(6)7/h4-9,15,17H,3,10-14H2,1-2H3,(H,22,25);(H,6,7)
InChIKeyAGLFOOQVQDYSMJ-UHFFFAOYSA-N
XLogP4.55
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-methylphenyl)piperidin-1-yl]-N-propylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-[4-(2-methylphenyl)piperidin-1-yl]-N-propylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 44527508) is 6-[4-(2-methylphenyl)piperidin-1-yl]-N-propylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-[4-(2-methylphenyl)piperidin-1-yl]-N-propylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-[4-(2-methylphenyl)piperidin-1-yl]-N-propylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid is CCCNC(=O)c1ccc(N2CCC(c3ccccc3C)CC2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[4-(2-methylphenyl)piperidin-1-yl]-N-propylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is AGLFOOQVQDYSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O.C2HF3O2/c1-3-12-22-21(25)18-8-9-20(23-15-18)24-13-10-17(11-14-24)19-7-5-4-6-16(19)2;3-2(4,5)1(6)7/h4-9,15,17H,3,10-14H2,1-2H3,(H,22,25);(H,6,7).
What are the key properties of 6-[4-(2-methylphenyl)piperidin-1-yl]-N-propylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
6-[4-(2-methylphenyl)piperidin-1-yl]-N-propylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 451.49 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-methylphenyl)piperidin-1-yl]-N-propylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).