N-[2-(3-fluorophenyl)ethyl]-5-(4-pyridin-4-ylpiperazin-1-yl)pyridine-2-carboxamide;tetrakis(2,2,2-trifluoroacetic acid)

C31H28F13N5O9 — CID 44528464

About N-[2-(3-fluorophenyl)ethyl]-5-(4-pyridin-4-ylpiperazin-1-yl)pyridine-2-carboxamide;tetrakis(2,2,2-trifluoroacetic acid)

N-[2-(3-fluorophenyl)ethyl]-5-(4-pyridin-4-ylpiperazin-1-yl)pyridine-2-carboxamide;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 44528464) has the molecular formula C31H28F13N5O9 and a molecular weight of 861.56 g/mol. Its IUPAC name is N-[2-(3-fluorophenyl)ethyl]-5-(4-pyridin-4-ylpiperazin-1-yl)pyridine-2-carboxamide;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[2-(3-fluorophenyl)ethyl]-5-(4-pyridin-4-ylpiperazin-1-yl)pyridine-2-carboxamide;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 44528464
• Molecular Formula: C31H28F13N5O9
• Molecular Weight: 861.56 g/mol
• Exact Mass: 861.17
• IUPAC Name: N-[2-(3-fluorophenyl)ethyl]-5-(4-pyridin-4-ylpiperazin-1-yl)pyridine-2-carboxamide;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(NCCc1cccc(F)c1)c1ccc(N2CCN(c3ccncc3)CC2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H24FN5O.4C2HF3O2/c24-19-3-1-2-18(16-19)6-11-26-23(30)22-5-4-21(17-27-22)29-14-12-28(13-15-29)20-7-9-25-10-8-20;4*3-2(4,5)1(6)7/h1-5,7-10,16-17H,6,11-15H2,(H,26,30);4*(H,6,7)
• InChIKey: XNMJVGCENQSKKU-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 210.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.56
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-fluorophenyl)ethyl]-5-(4-pyridin-4-ylpiperazin-1-yl)pyridine-2-carboxamide;tetrakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[2-(3-fluorophenyl)ethyl]-5-(4-pyridin-4-ylpiperazin-1-yl)pyridine-2-carboxamide;tetrakis(2,2,2-trifluoroacetic acid) (CID 44528464) is N-[2-(3-fluorophenyl)ethyl]-5-(4-pyridin-4-ylpiperazin-1-yl)pyridine-2-carboxamide;tetrakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[2-(3-fluorophenyl)ethyl]-5-(4-pyridin-4-ylpiperazin-1-yl)pyridine-2-carboxamide;tetrakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[2-(3-fluorophenyl)ethyl]-5-(4-pyridin-4-ylpiperazin-1-yl)pyridine-2-carboxamide;tetrakis(2,2,2-trifluoroacetic acid) is O=C(NCCc1cccc(F)c1)c1ccc(N2CCN(c3ccncc3)CC2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[2-(3-fluorophenyl)ethyl]-5-(4-pyridin-4-ylpiperazin-1-yl)pyridine-2-carboxamide;tetrakis(2,2,2-trifluoroacetic acid)?

The InChIKey is XNMJVGCENQSKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O.4C2HF3O2/c24-19-3-1-2-18(16-19)6-11-26-23(30)22-5-4-21(17-27-22)29-14-12-28(13-15-29)20-7-9-25-10-8-20;4*3-2(4,5)1(6)7/h1-5,7-10,16-17H,6,11-15H2,(H,26,30);4*(H,6,7).

What are the key properties of N-[2-(3-fluorophenyl)ethyl]-5-(4-pyridin-4-ylpiperazin-1-yl)pyridine-2-carboxamide;tetrakis(2,2,2-trifluoroacetic acid)?

N-[2-(3-fluorophenyl)ethyl]-5-(4-pyridin-4-ylpiperazin-1-yl)pyridine-2-carboxamide;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 861.56 g/mol, XLogP of 5.45, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3-fluorophenyl)ethyl]-5-(4-pyridin-4-ylpiperazin-1-yl)pyridine-2-carboxamide;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 44528464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).