N-[2-(2-methylphenyl)ethyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

C26H28F3N5O3 — CID 44527518

IUPACN-[2-(2-methylphenyl)ethyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1CCNC(=O)c1ccc(N2CCN(c3ccncc3)CC2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H27N5O.C2HF3O2/c1-19-4-2-3-5-20(19)8-13-26-24(30)21-6-7-23(27-18-21)29-16-14-28(15-17-29)22-9-11-25-12-10-22;3-2(4,5)1(6)7/h2-7,9-12,18H,8,13-17H2,1H3,(H,26,30);(H,6,7)
InChIKeyNXUJLCNXMVFDGZ-UHFFFAOYSA-N
MW515.54 g/mol
LogP3.72
Rot. Bonds6

About N-[2-(2-methylphenyl)ethyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

N-[2-(2-methylphenyl)ethyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44527518) has the molecular formula C26H28F3N5O3 and a molecular weight of 515.54 g/mol. Its IUPAC name is N-[2-(2-methylphenyl)ethyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-(2-methylphenyl)ethyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44527518
Molecular FormulaC26H28F3N5O3
Molecular Weight515.54 g/mol
Exact Mass515.21
IUPAC NameN-[2-(2-methylphenyl)ethyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1CCNC(=O)c1ccc(N2CCN(c3ccncc3)CC2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H27N5O.C2HF3O2/c1-19-4-2-3-5-20(19)8-13-26-24(30)21-6-7-23(27-18-21)29-16-14-28(15-17-29)22-9-11-25-12-10-22;3-2(4,5)1(6)7/h2-7,9-12,18H,8,13-17H2,1H3,(H,26,30);(H,6,7)
InChIKeyNXUJLCNXMVFDGZ-UHFFFAOYSA-N
XLogP3.72
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.54
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methylphenyl)ethyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-(2-methylphenyl)ethyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 44527518) is N-[2-(2-methylphenyl)ethyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-(2-methylphenyl)ethyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-(2-methylphenyl)ethyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is Cc1ccccc1CCNC(=O)c1ccc(N2CCN(c3ccncc3)CC2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-(2-methylphenyl)ethyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is NXUJLCNXMVFDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O.C2HF3O2/c1-19-4-2-3-5-20(19)8-13-26-24(30)21-6-7-23(27-18-21)29-16-14-28(15-17-29)22-9-11-25-12-10-22;3-2(4,5)1(6)7/h2-7,9-12,18H,8,13-17H2,1H3,(H,26,30);(H,6,7).
What are the key properties of N-[2-(2-methylphenyl)ethyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
N-[2-(2-methylphenyl)ethyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 515.54 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylphenyl)ethyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).