6-[4-[2,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2-cyclopropylethyl)pyridazine-3-carboxamide

C23H23F6N5O2 — CID 11191545

IUPAC6-[4-[2,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2-cyclopropylethyl)pyridazine-3-carboxamide
SMILESO=C(NCCC1CC1)c1ccc(N2CCN(C(=O)c3cc(C(F)(F)F)ccc3C(F)(F)F)CC2)nn1
InChIInChI=1S/C23H23F6N5O2/c24-22(25,26)15-3-4-17(23(27,28)29)16(13-15)21(36)34-11-9-33(10-12-34)19-6-5-18(31-32-19)20(35)30-8-7-14-1-2-14/h3-6,13-14H,1-2,7-12H2,(H,30,35)
InChIKeyMLKLPMJRLUEDSF-UHFFFAOYSA-N
MW515.46 g/mol
LogP4.01
Rot. Bonds6

About 6-[4-[2,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2-cyclopropylethyl)pyridazine-3-carboxamide

6-[4-[2,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2-cyclopropylethyl)pyridazine-3-carboxamide (PubChem CID 11191545) has the molecular formula C23H23F6N5O2 and a molecular weight of 515.46 g/mol. Its IUPAC name is 6-[4-[2,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2-cyclopropylethyl)pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-[4-[2,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2-cyclopropylethyl)pyridazine-3-carboxamide
PubChem CID11191545
Molecular FormulaC23H23F6N5O2
Molecular Weight515.46 g/mol
Exact Mass515.18
IUPAC Name6-[4-[2,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2-cyclopropylethyl)pyridazine-3-carboxamide
SMILESO=C(NCCC1CC1)c1ccc(N2CCN(C(=O)c3cc(C(F)(F)F)ccc3C(F)(F)F)CC2)nn1
InChIInChI=1S/C23H23F6N5O2/c24-22(25,26)15-3-4-17(23(27,28)29)16(13-15)21(36)34-11-9-33(10-12-34)19-6-5-18(31-32-19)20(35)30-8-7-14-1-2-14/h3-6,13-14H,1-2,7-12H2,(H,30,35)
InChIKeyMLKLPMJRLUEDSF-UHFFFAOYSA-N
XLogP4.01
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.46
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2-cyclopropylethyl)pyridazine-3-carboxamide?
The IUPAC name of 6-[4-[2,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2-cyclopropylethyl)pyridazine-3-carboxamide (CID 11191545) is 6-[4-[2,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2-cyclopropylethyl)pyridazine-3-carboxamide.
What is the SMILES notation for 6-[4-[2,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2-cyclopropylethyl)pyridazine-3-carboxamide?
The canonical SMILES for 6-[4-[2,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2-cyclopropylethyl)pyridazine-3-carboxamide is O=C(NCCC1CC1)c1ccc(N2CCN(C(=O)c3cc(C(F)(F)F)ccc3C(F)(F)F)CC2)nn1.
What is the InChIKey of 6-[4-[2,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2-cyclopropylethyl)pyridazine-3-carboxamide?
The InChIKey is MLKLPMJRLUEDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F6N5O2/c24-22(25,26)15-3-4-17(23(27,28)29)16(13-15)21(36)34-11-9-33(10-12-34)19-6-5-18(31-32-19)20(35)30-8-7-14-1-2-14/h3-6,13-14H,1-2,7-12H2,(H,30,35).
What are the key properties of 6-[4-[2,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2-cyclopropylethyl)pyridazine-3-carboxamide?
6-[4-[2,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2-cyclopropylethyl)pyridazine-3-carboxamide has a molecular weight of 515.46 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2-cyclopropylethyl)pyridazine-3-carboxamide is sourced from PubChem (CID 11191545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).