4-(difluoromethoxy)-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]benzamide

C26H26F2N6O2 — CID 59627413

IUPAC4-(difluoromethoxy)-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]benzamide
SMILESCN(C(=O)c1ccc(OC(F)F)cc1)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1
InChIInChI=1S/C26H26F2N6O2/c1-32(25(35)17-7-9-19(10-8-17)36-26(27)28)18-12-15-34(16-13-18)24-21-6-4-3-5-20(21)23(30-31-24)22-11-14-29-33(22)2/h3-11,14,18,26H,12-13,15-16H2,1-2H3
InChIKeyFRYZCQFLCPTBNO-UHFFFAOYSA-N
MW492.53 g/mol
LogP4.37
Rot. Bonds6

About 4-(difluoromethoxy)-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]benzamide

4-(difluoromethoxy)-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]benzamide (PubChem CID 59627413) has the molecular formula C26H26F2N6O2 and a molecular weight of 492.53 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]benzamide.

Molecular Properties

Compound Name4-(difluoromethoxy)-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]benzamide
PubChem CID59627413
Molecular FormulaC26H26F2N6O2
Molecular Weight492.53 g/mol
Exact Mass492.21
IUPAC Name4-(difluoromethoxy)-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]benzamide
SMILESCN(C(=O)c1ccc(OC(F)F)cc1)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1
InChIInChI=1S/C26H26F2N6O2/c1-32(25(35)17-7-9-19(10-8-17)36-26(27)28)18-12-15-34(16-13-18)24-21-6-4-3-5-20(21)23(30-31-24)22-11-14-29-33(22)2/h3-11,14,18,26H,12-13,15-16H2,1-2H3
InChIKeyFRYZCQFLCPTBNO-UHFFFAOYSA-N
XLogP4.37
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]benzamide?
The IUPAC name of 4-(difluoromethoxy)-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]benzamide (CID 59627413) is 4-(difluoromethoxy)-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]benzamide.
What is the SMILES notation for 4-(difluoromethoxy)-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]benzamide?
The canonical SMILES for 4-(difluoromethoxy)-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]benzamide is CN(C(=O)c1ccc(OC(F)F)cc1)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1.
What is the InChIKey of 4-(difluoromethoxy)-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]benzamide?
The InChIKey is FRYZCQFLCPTBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N6O2/c1-32(25(35)17-7-9-19(10-8-17)36-26(27)28)18-12-15-34(16-13-18)24-21-6-4-3-5-20(21)23(30-31-24)22-11-14-29-33(22)2/h3-11,14,18,26H,12-13,15-16H2,1-2H3.
What are the key properties of 4-(difluoromethoxy)-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]benzamide?
4-(difluoromethoxy)-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]benzamide has a molecular weight of 492.53 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]benzamide is sourced from PubChem (CID 59627413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).