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

C26H25F3N6O2 — CID 59627397

IUPACN-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-4-(trifluoromethoxy)benzamide
SMILESCN(C(=O)c1ccc(OC(F)(F)F)cc1)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1
InChIInChI=1S/C26H25F3N6O2/c1-33(25(36)17-7-9-19(10-8-17)37-26(27,28)29)18-12-15-35(16-13-18)24-21-6-4-3-5-20(21)23(31-32-24)22-11-14-30-34(22)2/h3-11,14,18H,12-13,15-16H2,1-2H3
InChIKeyRSIBNJFJHFSAJC-UHFFFAOYSA-N
MW510.52 g/mol
LogP4.67
Rot. Bonds5

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

N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-4-(trifluoromethoxy)benzamide (PubChem CID 59627397) has the molecular formula C26H25F3N6O2 and a molecular weight of 510.52 g/mol. Its IUPAC name is N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-4-(trifluoromethoxy)benzamide
PubChem CID59627397
Molecular FormulaC26H25F3N6O2
Molecular Weight510.52 g/mol
Exact Mass510.20
IUPAC NameN-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-4-(trifluoromethoxy)benzamide
SMILESCN(C(=O)c1ccc(OC(F)(F)F)cc1)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1
InChIInChI=1S/C26H25F3N6O2/c1-33(25(36)17-7-9-19(10-8-17)37-26(27,28)29)18-12-15-35(16-13-18)24-21-6-4-3-5-20(21)23(31-32-24)22-11-14-30-34(22)2/h3-11,14,18H,12-13,15-16H2,1-2H3
InChIKeyRSIBNJFJHFSAJC-UHFFFAOYSA-N
XLogP4.67
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.52
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-4-(trifluoromethoxy)benzamide (CID 59627397) is N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-4-(trifluoromethoxy)benzamide is CN(C(=O)c1ccc(OC(F)(F)F)cc1)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1.
What is the InChIKey of N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-4-(trifluoromethoxy)benzamide?
The InChIKey is RSIBNJFJHFSAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6O2/c1-33(25(36)17-7-9-19(10-8-17)37-26(27,28)29)18-12-15-35(16-13-18)24-21-6-4-3-5-20(21)23(31-32-24)22-11-14-30-34(22)2/h3-11,14,18H,12-13,15-16H2,1-2H3.
What are the key properties of N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-4-(trifluoromethoxy)benzamide?
N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-4-(trifluoromethoxy)benzamide has a molecular weight of 510.52 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 59627397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).