N-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine;N-[[6-fluoro-2-(trifluoromethyl)-3-pyridinyl]methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine

C50H51ClF5N13 — CID 144749655

About N-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine;N-[[6-fluoro-2-(trifluoromethyl)-3-pyridinyl]methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine

N-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine;N-[[6-fluoro-2-(trifluoromethyl)-3-pyridinyl]methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine (PubChem CID 144749655) has the molecular formula C50H51ClF5N13 and a molecular weight of 964.49 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine;N-[[6-fluoro-2-(trifluoromethyl)-3-pyridinyl]methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine.

Molecular Properties

• Compound Name: N-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine;N-[[6-fluoro-2-(trifluoromethyl)-3-pyridinyl]methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine
• PubChem CID: 144749655
• Molecular Formula: C50H51ClF5N13
• Molecular Weight: 964.49 g/mol
• Exact Mass: 963.40
• IUPAC Name: N-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine;N-[[6-fluoro-2-(trifluoromethyl)-3-pyridinyl]methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine
• SMILES: CN(Cc1ccc(F)cc1Cl)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1.CN(Cc1ccc(F)nc1C(F)(F)F)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1
• InChI: InChI=1S/C25H26ClFN6.C25H25F4N7/c1-31(16-17-7-8-18(27)15-22(17)26)19-10-13-33(14-11-19)25-21-6-4-3-5-20(21)24(29-30-25)23-9-12-28-32(23)2;1-34(15-16-7-8-21(26)31-23(16)25(27,28)29)17-10-13-36(14-11-17)24-19-6-4-3-5-18(19)22(32-33-24)20-9-12-30-35(20)2/h3-9,12,15,19H,10-11,13-14,16H2,1-2H3;3-9,12,17H,10-11,13-15H2,1-2H3
• InChIKey: CQUZBKMHXNYYGH-UHFFFAOYSA-N
• XLogP: 9.61
• TPSA: 113.05 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	964.49
LogP ≤ 5	9.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine;N-[[6-fluoro-2-(trifluoromethyl)-3-pyridinyl]methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine?

The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine;N-[[6-fluoro-2-(trifluoromethyl)-3-pyridinyl]methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine (CID 144749655) is N-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine;N-[[6-fluoro-2-(trifluoromethyl)-3-pyridinyl]methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine.

What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine;N-[[6-fluoro-2-(trifluoromethyl)-3-pyridinyl]methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine?

The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine;N-[[6-fluoro-2-(trifluoromethyl)-3-pyridinyl]methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine is CN(Cc1ccc(F)cc1Cl)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1.CN(Cc1ccc(F)nc1C(F)(F)F)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1.

What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine;N-[[6-fluoro-2-(trifluoromethyl)-3-pyridinyl]methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine?

The InChIKey is CQUZBKMHXNYYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN6.C25H25F4N7/c1-31(16-17-7-8-18(27)15-22(17)26)19-10-13-33(14-11-19)25-21-6-4-3-5-20(21)24(29-30-25)23-9-12-28-32(23)2;1-34(15-16-7-8-21(26)31-23(16)25(27,28)29)17-10-13-36(14-11-17)24-19-6-4-3-5-18(19)22(32-33-24)20-9-12-30-35(20)2/h3-9,12,15,19H,10-11,13-14,16H2,1-2H3;3-9,12,17H,10-11,13-15H2,1-2H3.

What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine;N-[[6-fluoro-2-(trifluoromethyl)-3-pyridinyl]methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine?

N-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine;N-[[6-fluoro-2-(trifluoromethyl)-3-pyridinyl]methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine has a molecular weight of 964.49 g/mol, XLogP of 9.61, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine;N-[[6-fluoro-2-(trifluoromethyl)-3-pyridinyl]methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine is sourced from PubChem (CID 144749655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).