1-benzyl-N-[[4-[5-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid

C33H36F3N5O2 — CID 44536403

About 1-benzyl-N-[[4-[5-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid

1-benzyl-N-[[4-[5-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 44536403) has the molecular formula C33H36F3N5O2 and a molecular weight of 591.68 g/mol. Its IUPAC name is 1-benzyl-N-[[4-[5-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-benzyl-N-[[4-[5-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 44536403
• Molecular Formula: C33H36F3N5O2
• Molecular Weight: 591.68 g/mol
• Exact Mass: 591.28
• IUPAC Name: 1-benzyl-N-[[4-[5-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.c1ccc(CN2CCC(NCc3ccc(-c4ccc(CNCc5cccnc5)cn4)cc3)CC2)cc1
• InChI: InChI=1S/C31H35N5.C2HF3O2/c1-2-5-26(6-3-1)24-36-17-14-30(15-18-36)34-22-25-8-11-29(12-9-25)31-13-10-28(23-35-31)21-33-20-27-7-4-16-32-19-27;3-2(4,5)1(6)7/h1-13,16,19,23,30,33-34H,14-15,17-18,20-22,24H2;(H,6,7)
• InChIKey: RHMZUTRFNJFNKN-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 90.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.68
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[[4-[5-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-benzyl-N-[[4-[5-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid (CID 44536403) is 1-benzyl-N-[[4-[5-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-benzyl-N-[[4-[5-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-benzyl-N-[[4-[5-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc(CN2CCC(NCc3ccc(-c4ccc(CNCc5cccnc5)cn4)cc3)CC2)cc1.

What is the InChIKey of 1-benzyl-N-[[4-[5-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?

The InChIKey is RHMZUTRFNJFNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5.C2HF3O2/c1-2-5-26(6-3-1)24-36-17-14-30(15-18-36)34-22-25-8-11-29(12-9-25)31-13-10-28(23-35-31)21-33-20-27-7-4-16-32-19-27;3-2(4,5)1(6)7/h1-13,16,19,23,30,33-34H,14-15,17-18,20-22,24H2;(H,6,7).

What are the key properties of 1-benzyl-N-[[4-[5-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?

1-benzyl-N-[[4-[5-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 591.68 g/mol, XLogP of 5.82, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-N-[[4-[5-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).