N-phenacyl-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide

C25H22F3N5O3 — CID 11670502

IUPACN-phenacyl-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
SMILESO=C(CNC(=O)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1)c1ccccc1
InChIInChI=1S/C25H22F3N5O3/c26-25(27,28)19-9-5-4-8-18(19)24(36)33-14-12-32(13-15-33)22-11-10-20(30-31-22)23(35)29-16-21(34)17-6-2-1-3-7-17/h1-11H,12-16H2,(H,29,35)
InChIKeyIJDYQKWQIBEHBO-UHFFFAOYSA-N
MW497.48 g/mol
LogP3.07
Rot. Bonds6

About N-phenacyl-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide

N-phenacyl-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide (PubChem CID 11670502) has the molecular formula C25H22F3N5O3 and a molecular weight of 497.48 g/mol. Its IUPAC name is N-phenacyl-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-phenacyl-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
PubChem CID11670502
Molecular FormulaC25H22F3N5O3
Molecular Weight497.48 g/mol
Exact Mass497.17
IUPAC NameN-phenacyl-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
SMILESO=C(CNC(=O)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1)c1ccccc1
InChIInChI=1S/C25H22F3N5O3/c26-25(27,28)19-9-5-4-8-18(19)24(36)33-14-12-32(13-15-33)22-11-10-20(30-31-22)23(35)29-16-21(34)17-6-2-1-3-7-17/h1-11H,12-16H2,(H,29,35)
InChIKeyIJDYQKWQIBEHBO-UHFFFAOYSA-N
XLogP3.07
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.48
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-phenacyl-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide?
The IUPAC name of N-phenacyl-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide (CID 11670502) is N-phenacyl-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide.
What is the SMILES notation for N-phenacyl-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide?
The canonical SMILES for N-phenacyl-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide is O=C(CNC(=O)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1)c1ccccc1.
What is the InChIKey of N-phenacyl-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide?
The InChIKey is IJDYQKWQIBEHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O3/c26-25(27,28)19-9-5-4-8-18(19)24(36)33-14-12-32(13-15-33)22-11-10-20(30-31-22)23(35)29-16-21(34)17-6-2-1-3-7-17/h1-11H,12-16H2,(H,29,35).
What are the key properties of N-phenacyl-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide?
N-phenacyl-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide has a molecular weight of 497.48 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenacyl-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 11670502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).