N-(1-benzylpiperidin-4-yl)-6-chloro-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

C42H43ClF3N5O5S — CID 44536253

About N-(1-benzylpiperidin-4-yl)-6-chloro-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

N-(1-benzylpiperidin-4-yl)-6-chloro-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44536253) has the molecular formula C42H43ClF3N5O5S and a molecular weight of 822.35 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-6-chloro-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-(1-benzylpiperidin-4-yl)-6-chloro-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44536253
• Molecular Formula: C42H43ClF3N5O5S
• Molecular Weight: 822.35 g/mol
• Exact Mass: 821.26
• IUPAC Name: N-(1-benzylpiperidin-4-yl)-6-chloro-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CS(=O)(=O)c1ccc(CCNCc2ccc(-c3ccc(CN(C(=O)c4ccc(Cl)nc4)C4CCN(Cc5ccccc5)CC4)cc3)nc2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C40H42ClN5O3S.C2HF3O2/c1-50(48,49)37-15-9-30(10-16-37)19-22-42-25-33-11-17-38(43-26-33)34-12-7-32(8-13-34)29-46(40(47)35-14-18-39(41)44-27-35)36-20-23-45(24-21-36)28-31-5-3-2-4-6-31;3-2(4,5)1(6)7/h2-18,26-27,36,42H,19-25,28-29H2,1H3;(H,6,7)
• InChIKey: YMKBMRWQBDCHGD-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 132.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.35
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-6-chloro-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-(1-benzylpiperidin-4-yl)-6-chloro-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 44536253) is N-(1-benzylpiperidin-4-yl)-6-chloro-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-6-chloro-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-(1-benzylpiperidin-4-yl)-6-chloro-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is CS(=O)(=O)c1ccc(CCNCc2ccc(-c3ccc(CN(C(=O)c4ccc(Cl)nc4)C4CCN(Cc5ccccc5)CC4)cc3)nc2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of N-(1-benzylpiperidin-4-yl)-6-chloro-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is YMKBMRWQBDCHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42ClN5O3S.C2HF3O2/c1-50(48,49)37-15-9-30(10-16-37)19-22-42-25-33-11-17-38(43-26-33)34-12-7-32(8-13-34)29-46(40(47)35-14-18-39(41)44-27-35)36-20-23-45(24-21-36)28-31-5-3-2-4-6-31;3-2(4,5)1(6)7/h2-18,26-27,36,42H,19-25,28-29H2,1H3;(H,6,7).

What are the key properties of N-(1-benzylpiperidin-4-yl)-6-chloro-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?

N-(1-benzylpiperidin-4-yl)-6-chloro-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 822.35 g/mol, XLogP of 7.47, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-benzylpiperidin-4-yl)-6-chloro-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).