N-(2-hydroxy-2-phenylethyl)-6-[4-[2-(trifluoromethoxy)benzoyl]piperidin-1-yl]pyridazine-3-carboxamide

C26H25F3N4O4 — CID 46224650

IUPACN-(2-hydroxy-2-phenylethyl)-6-[4-[2-(trifluoromethoxy)benzoyl]piperidin-1-yl]pyridazine-3-carboxamide
SMILESO=C(NCC(O)c1ccccc1)c1ccc(N2CCC(C(=O)c3ccccc3OC(F)(F)F)CC2)nn1
InChIInChI=1S/C26H25F3N4O4/c27-26(28,29)37-22-9-5-4-8-19(22)24(35)18-12-14-33(15-13-18)23-11-10-20(31-32-23)25(36)30-16-21(34)17-6-2-1-3-7-17/h1-11,18,21,34H,12-16H2,(H,30,36)
InChIKeyGTAOGLKFEWOPTJ-UHFFFAOYSA-N
MW514.50 g/mol
LogP3.94
Rot. Bonds8

About N-(2-hydroxy-2-phenylethyl)-6-[4-[2-(trifluoromethoxy)benzoyl]piperidin-1-yl]pyridazine-3-carboxamide

N-(2-hydroxy-2-phenylethyl)-6-[4-[2-(trifluoromethoxy)benzoyl]piperidin-1-yl]pyridazine-3-carboxamide (PubChem CID 46224650) has the molecular formula C26H25F3N4O4 and a molecular weight of 514.50 g/mol. Its IUPAC name is N-(2-hydroxy-2-phenylethyl)-6-[4-[2-(trifluoromethoxy)benzoyl]piperidin-1-yl]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-phenylethyl)-6-[4-[2-(trifluoromethoxy)benzoyl]piperidin-1-yl]pyridazine-3-carboxamide
PubChem CID46224650
Molecular FormulaC26H25F3N4O4
Molecular Weight514.50 g/mol
Exact Mass514.18
IUPAC NameN-(2-hydroxy-2-phenylethyl)-6-[4-[2-(trifluoromethoxy)benzoyl]piperidin-1-yl]pyridazine-3-carboxamide
SMILESO=C(NCC(O)c1ccccc1)c1ccc(N2CCC(C(=O)c3ccccc3OC(F)(F)F)CC2)nn1
InChIInChI=1S/C26H25F3N4O4/c27-26(28,29)37-22-9-5-4-8-19(22)24(35)18-12-14-33(15-13-18)23-11-10-20(31-32-23)25(36)30-16-21(34)17-6-2-1-3-7-17/h1-11,18,21,34H,12-16H2,(H,30,36)
InChIKeyGTAOGLKFEWOPTJ-UHFFFAOYSA-N
XLogP3.94
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.50
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-phenylethyl)-6-[4-[2-(trifluoromethoxy)benzoyl]piperidin-1-yl]pyridazine-3-carboxamide?
The IUPAC name of N-(2-hydroxy-2-phenylethyl)-6-[4-[2-(trifluoromethoxy)benzoyl]piperidin-1-yl]pyridazine-3-carboxamide (CID 46224650) is N-(2-hydroxy-2-phenylethyl)-6-[4-[2-(trifluoromethoxy)benzoyl]piperidin-1-yl]pyridazine-3-carboxamide.
What is the SMILES notation for N-(2-hydroxy-2-phenylethyl)-6-[4-[2-(trifluoromethoxy)benzoyl]piperidin-1-yl]pyridazine-3-carboxamide?
The canonical SMILES for N-(2-hydroxy-2-phenylethyl)-6-[4-[2-(trifluoromethoxy)benzoyl]piperidin-1-yl]pyridazine-3-carboxamide is O=C(NCC(O)c1ccccc1)c1ccc(N2CCC(C(=O)c3ccccc3OC(F)(F)F)CC2)nn1.
What is the InChIKey of N-(2-hydroxy-2-phenylethyl)-6-[4-[2-(trifluoromethoxy)benzoyl]piperidin-1-yl]pyridazine-3-carboxamide?
The InChIKey is GTAOGLKFEWOPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O4/c27-26(28,29)37-22-9-5-4-8-19(22)24(35)18-12-14-33(15-13-18)23-11-10-20(31-32-23)25(36)30-16-21(34)17-6-2-1-3-7-17/h1-11,18,21,34H,12-16H2,(H,30,36).
What are the key properties of N-(2-hydroxy-2-phenylethyl)-6-[4-[2-(trifluoromethoxy)benzoyl]piperidin-1-yl]pyridazine-3-carboxamide?
N-(2-hydroxy-2-phenylethyl)-6-[4-[2-(trifluoromethoxy)benzoyl]piperidin-1-yl]pyridazine-3-carboxamide has a molecular weight of 514.50 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2-phenylethyl)-6-[4-[2-(trifluoromethoxy)benzoyl]piperidin-1-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 46224650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).