N-[(3-fluorophenyl)methyl]-1-methyl-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid

C38H42F4N4O5S — CID 44536229

About N-[(3-fluorophenyl)methyl]-1-methyl-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid

N-[(3-fluorophenyl)methyl]-1-methyl-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44536229) has the molecular formula C38H42F4N4O5S and a molecular weight of 742.84 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-1-methyl-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[(3-fluorophenyl)methyl]-1-methyl-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44536229
• Molecular Formula: C38H42F4N4O5S
• Molecular Weight: 742.84 g/mol
• Exact Mass: 742.28
• IUPAC Name: N-[(3-fluorophenyl)methyl]-1-methyl-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CN1CCC(C(=O)N(Cc2ccc(-c3ccc(CNCCc4ccc(S(C)(=O)=O)cc4)cn3)cc2)Cc2cccc(F)c2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C36H41FN4O3S.C2HF3O2/c1-40-20-17-32(18-21-40)36(42)41(26-29-4-3-5-33(37)22-29)25-28-6-11-31(12-7-28)35-15-10-30(24-39-35)23-38-19-16-27-8-13-34(14-9-27)45(2,43)44;3-2(4,5)1(6)7/h3-15,22,24,32,38H,16-21,23,25-26H2,1-2H3;(H,6,7)
• InChIKey: QYIOPTZXDNLTIZ-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 119.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.84
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(3-fluorophenyl)methyl]-1-methyl-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 44536229) is N-[(3-fluorophenyl)methyl]-1-methyl-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for N-[(3-fluorophenyl)methyl]-1-methyl-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid is CN1CCC(C(=O)N(Cc2ccc(-c3ccc(CNCCc4ccc(S(C)(=O)=O)cc4)cn3)cc2)Cc2cccc(F)c2)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[(3-fluorophenyl)methyl]-1-methyl-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is QYIOPTZXDNLTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41FN4O3S.C2HF3O2/c1-40-20-17-32(18-21-40)36(42)41(26-29-4-3-5-33(37)22-29)25-28-6-11-31(12-7-28)35-15-10-30(24-39-35)23-38-19-16-27-8-13-34(14-9-27)45(2,43)44;3-2(4,5)1(6)7/h3-15,22,24,32,38H,16-21,23,25-26H2,1-2H3;(H,6,7).

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

N-[(3-fluorophenyl)methyl]-1-methyl-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 742.84 g/mol, XLogP of 6.13, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-fluorophenyl)methyl]-1-methyl-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).