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

C22H23ClF3N5O2 — CID 11271611

IUPAC6-[4-[5-chloro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2-cyclopropylethyl)pyridazine-3-carboxamide
SMILESO=C(NCCC1CC1)c1ccc(N2CCN(C(=O)c3cc(Cl)ccc3C(F)(F)F)CC2)nn1
InChIInChI=1S/C22H23ClF3N5O2/c23-15-3-4-17(22(24,25)26)16(13-15)21(33)31-11-9-30(10-12-31)19-6-5-18(28-29-19)20(32)27-8-7-14-1-2-14/h3-6,13-14H,1-2,7-12H2,(H,27,32)
InChIKeyXRUGFRWMDURAFZ-UHFFFAOYSA-N
MW481.91 g/mol
LogP3.64
Rot. Bonds6

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

6-[4-[5-chloro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2-cyclopropylethyl)pyridazine-3-carboxamide (PubChem CID 11271611) has the molecular formula C22H23ClF3N5O2 and a molecular weight of 481.91 g/mol. Its IUPAC name is 6-[4-[5-chloro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2-cyclopropylethyl)pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-[4-[5-chloro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2-cyclopropylethyl)pyridazine-3-carboxamide
PubChem CID11271611
Molecular FormulaC22H23ClF3N5O2
Molecular Weight481.91 g/mol
Exact Mass481.15
IUPAC Name6-[4-[5-chloro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2-cyclopropylethyl)pyridazine-3-carboxamide
SMILESO=C(NCCC1CC1)c1ccc(N2CCN(C(=O)c3cc(Cl)ccc3C(F)(F)F)CC2)nn1
InChIInChI=1S/C22H23ClF3N5O2/c23-15-3-4-17(22(24,25)26)16(13-15)21(33)31-11-9-30(10-12-31)19-6-5-18(28-29-19)20(32)27-8-7-14-1-2-14/h3-6,13-14H,1-2,7-12H2,(H,27,32)
InChIKeyXRUGFRWMDURAFZ-UHFFFAOYSA-N
XLogP3.64
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.91
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[5-chloro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2-cyclopropylethyl)pyridazine-3-carboxamide?
The IUPAC name of 6-[4-[5-chloro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2-cyclopropylethyl)pyridazine-3-carboxamide (CID 11271611) is 6-[4-[5-chloro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2-cyclopropylethyl)pyridazine-3-carboxamide.
What is the SMILES notation for 6-[4-[5-chloro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2-cyclopropylethyl)pyridazine-3-carboxamide?
The canonical SMILES for 6-[4-[5-chloro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2-cyclopropylethyl)pyridazine-3-carboxamide is O=C(NCCC1CC1)c1ccc(N2CCN(C(=O)c3cc(Cl)ccc3C(F)(F)F)CC2)nn1.
What is the InChIKey of 6-[4-[5-chloro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2-cyclopropylethyl)pyridazine-3-carboxamide?
The InChIKey is XRUGFRWMDURAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF3N5O2/c23-15-3-4-17(22(24,25)26)16(13-15)21(33)31-11-9-30(10-12-31)19-6-5-18(28-29-19)20(32)27-8-7-14-1-2-14/h3-6,13-14H,1-2,7-12H2,(H,27,32).
What are the key properties of 6-[4-[5-chloro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2-cyclopropylethyl)pyridazine-3-carboxamide?
6-[4-[5-chloro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2-cyclopropylethyl)pyridazine-3-carboxamide has a molecular weight of 481.91 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[5-chloro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2-cyclopropylethyl)pyridazine-3-carboxamide is sourced from PubChem (CID 11271611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).