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

C28H37F3N4O3 — CID 44526932

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

N-(2-methylpropyl)-5-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44526932) has the molecular formula C28H37F3N4O3 and a molecular weight of 534.62 g/mol. Its IUPAC name is N-(2-methylpropyl)-5-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-(2-methylpropyl)-5-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44526932
• Molecular Formula: C28H37F3N4O3
• Molecular Weight: 534.62 g/mol
• Exact Mass: 534.28
• IUPAC Name: N-(2-methylpropyl)-5-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CC(C)CNC(=O)c1cncc(-c2ccc(CN3CCC(N4CCCC4)CC3)cc2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H36N4O.C2HF3O2/c1-20(2)16-28-26(31)24-15-23(17-27-18-24)22-7-5-21(6-8-22)19-29-13-9-25(10-14-29)30-11-3-4-12-30;3-2(4,5)1(6)7/h5-8,15,17-18,20,25H,3-4,9-14,16,19H2,1-2H3,(H,28,31);(H,6,7)
• InChIKey: ADFNONIYLKFRMQ-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 85.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.62
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-5-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-(2-methylpropyl)-5-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 44526932) is N-(2-methylpropyl)-5-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-(2-methylpropyl)-5-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-(2-methylpropyl)-5-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is CC(C)CNC(=O)c1cncc(-c2ccc(CN3CCC(N4CCCC4)CC3)cc2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of N-(2-methylpropyl)-5-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is ADFNONIYLKFRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O.C2HF3O2/c1-20(2)16-28-26(31)24-15-23(17-27-18-24)22-7-5-21(6-8-22)19-29-13-9-25(10-14-29)30-11-3-4-12-30;3-2(4,5)1(6)7/h5-8,15,17-18,20,25H,3-4,9-14,16,19H2,1-2H3,(H,28,31);(H,6,7).

What are the key properties of N-(2-methylpropyl)-5-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?

N-(2-methylpropyl)-5-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 534.62 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methylpropyl)-5-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44526932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).