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

C25H24Cl2F3N5O3 — CID 44527516

IUPACN-[2-(2,3-dichlorophenyl)ethyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCCc1cccc(Cl)c1Cl)c1ccc(N2CCN(c3ccncc3)CC2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H23Cl2N5O.C2HF3O2/c24-20-3-1-2-17(22(20)25)6-11-27-23(31)18-4-5-21(28-16-18)30-14-12-29(13-15-30)19-7-9-26-10-8-19;3-2(4,5)1(6)7/h1-5,7-10,16H,6,11-15H2,(H,27,31);(H,6,7)
InChIKeyKJDFTFTXHNSCGZ-UHFFFAOYSA-N
MW570.40 g/mol
LogP4.72
Rot. Bonds6

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

N-[2-(2,3-dichlorophenyl)ethyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44527516) has the molecular formula C25H24Cl2F3N5O3 and a molecular weight of 570.40 g/mol. Its IUPAC name is N-[2-(2,3-dichlorophenyl)ethyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-(2,3-dichlorophenyl)ethyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44527516
Molecular FormulaC25H24Cl2F3N5O3
Molecular Weight570.40 g/mol
Exact Mass569.12
IUPAC NameN-[2-(2,3-dichlorophenyl)ethyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCCc1cccc(Cl)c1Cl)c1ccc(N2CCN(c3ccncc3)CC2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H23Cl2N5O.C2HF3O2/c24-20-3-1-2-17(22(20)25)6-11-27-23(31)18-4-5-21(28-16-18)30-14-12-29(13-15-30)19-7-9-26-10-8-19;3-2(4,5)1(6)7/h1-5,7-10,16H,6,11-15H2,(H,27,31);(H,6,7)
InChIKeyKJDFTFTXHNSCGZ-UHFFFAOYSA-N
XLogP4.72
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.40
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dichlorophenyl)ethyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-(2,3-dichlorophenyl)ethyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 44527516) is N-[2-(2,3-dichlorophenyl)ethyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-(2,3-dichlorophenyl)ethyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-(2,3-dichlorophenyl)ethyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCCc1cccc(Cl)c1Cl)c1ccc(N2CCN(c3ccncc3)CC2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-(2,3-dichlorophenyl)ethyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is KJDFTFTXHNSCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N5O.C2HF3O2/c24-20-3-1-2-17(22(20)25)6-11-27-23(31)18-4-5-21(28-16-18)30-14-12-29(13-15-30)19-7-9-26-10-8-19;3-2(4,5)1(6)7/h1-5,7-10,16H,6,11-15H2,(H,27,31);(H,6,7).
What are the key properties of N-[2-(2,3-dichlorophenyl)ethyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
N-[2-(2,3-dichlorophenyl)ethyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 570.40 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dichlorophenyl)ethyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).