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

C26H25F3N6O2 — CID 59627411

IUPACN-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-2-(trifluoromethoxy)benzamide
SMILESCN(C(=O)c1ccccc1OC(F)(F)F)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1
InChIInChI=1S/C26H25F3N6O2/c1-33(25(36)20-9-5-6-10-22(20)37-26(27,28)29)17-12-15-35(16-13-17)24-19-8-4-3-7-18(19)23(31-32-24)21-11-14-30-34(21)2/h3-11,14,17H,12-13,15-16H2,1-2H3
InChIKeyPFLGMGBIWIHKRS-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]-2-(trifluoromethoxy)benzamide

N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-2-(trifluoromethoxy)benzamide (PubChem CID 59627411) 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]-2-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-2-(trifluoromethoxy)benzamide
PubChem CID59627411
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]-2-(trifluoromethoxy)benzamide
SMILESCN(C(=O)c1ccccc1OC(F)(F)F)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1
InChIInChI=1S/C26H25F3N6O2/c1-33(25(36)20-9-5-6-10-22(20)37-26(27,28)29)17-12-15-35(16-13-17)24-19-8-4-3-7-18(19)23(31-32-24)21-11-14-30-34(21)2/h3-11,14,17H,12-13,15-16H2,1-2H3
InChIKeyPFLGMGBIWIHKRS-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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Related Compounds

N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-4-phenoxy-2-(trifluoromethyl)benzamide
CID 145993194
N-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-4-phenoxy-2-(trifluoromethyl)benzamide
CID 145961462
N-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-4-(2-fluorophenoxy)-2-(trifluoromethyl)benzamide
CID 145963727
N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-4-phenoxybenzamide
CID 145980388
N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-4-phenylmethoxybenzamide
CID 145993720
Methyl 4-[methyl-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]carbamoyl]benzoate
CID 145981187
(2-methoxyphenyl)-[2-methyl-3-(2-propan-2-ylpyrazol-3-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone
CID 134810055
(2-methoxyphenyl)-[2-methyl-3-(2-phenylphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone
CID 134806838
US10577360, Example 31
CID 138585121
(4-(6-(3,4-Dimethylphenyl)pyridazin-3-yl)piperazin-1-yl)(2-methoxyphenyl)methanone
CID 42110710
(4-(6-(2,4-Dimethylphenyl)pyridazin-3-yl)piperazin-1-yl)(2-methoxyphenyl)methanone
CID 42110724
(2-methoxyphenyl)-[4-(5-pyridin-3-yl-1H-pyrazol-3-yl)piperazin-1-yl]methanone
CID 53180982

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-2-(trifluoromethoxy)benzamide?
The IUPAC name of N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-2-(trifluoromethoxy)benzamide (CID 59627411) is N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-2-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-2-(trifluoromethoxy)benzamide?
The canonical SMILES for N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-2-(trifluoromethoxy)benzamide is CN(C(=O)c1ccccc1OC(F)(F)F)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]-2-(trifluoromethoxy)benzamide?
The InChIKey is PFLGMGBIWIHKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6O2/c1-33(25(36)20-9-5-6-10-22(20)37-26(27,28)29)17-12-15-35(16-13-17)24-19-8-4-3-7-18(19)23(31-32-24)21-11-14-30-34(21)2/h3-11,14,17H,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]-2-(trifluoromethoxy)benzamide?
N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-2-(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]-2-(trifluoromethoxy)benzamide is sourced from PubChem (CID 59627411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).