ethane;N-methoxy-N-methyl-5-[4-[1-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]phthalazin-6-yl]piperazin-1-yl]pentanamide

C31H43F3N6O2 — CID 169190200

About ethane;N-methoxy-N-methyl-5-[4-[1-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]phthalazin-6-yl]piperazin-1-yl]pentanamide

ethane;N-methoxy-N-methyl-5-[4-[1-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]phthalazin-6-yl]piperazin-1-yl]pentanamide (PubChem CID 169190200) has the molecular formula C31H43F3N6O2 and a molecular weight of 588.72 g/mol. Its IUPAC name is ethane;N-methoxy-N-methyl-5-[4-[1-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]phthalazin-6-yl]piperazin-1-yl]pentanamide.

Molecular Properties

• Compound Name: ethane;N-methoxy-N-methyl-5-[4-[1-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]phthalazin-6-yl]piperazin-1-yl]pentanamide
• PubChem CID: 169190200
• Molecular Formula: C31H43F3N6O2
• Molecular Weight: 588.72 g/mol
• Exact Mass: 588.34
• IUPAC Name: ethane;N-methoxy-N-methyl-5-[4-[1-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]phthalazin-6-yl]piperazin-1-yl]pentanamide
• SMILES: CC.CON(C)C(=O)CCCCN1CCN(c2ccc3c(C)nnc(NCc4cccc(C(F)(F)F)c4C)c3c2)CC1
• InChI: InChI=1S/C29H37F3N6O2.C2H6/c1-20-22(8-7-9-26(20)29(30,31)32)19-33-28-25-18-23(11-12-24(25)21(2)34-35-28)38-16-14-37(15-17-38)13-6-5-10-27(39)36(3)40-4;1-2/h7-9,11-12,18H,5-6,10,13-17,19H2,1-4H3,(H,33,35);1-2H3
• InChIKey: GXPGZYMROKJIBD-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 73.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.72
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;N-methoxy-N-methyl-5-[4-[1-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]phthalazin-6-yl]piperazin-1-yl]pentanamide?

The IUPAC name of ethane;N-methoxy-N-methyl-5-[4-[1-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]phthalazin-6-yl]piperazin-1-yl]pentanamide (CID 169190200) is ethane;N-methoxy-N-methyl-5-[4-[1-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]phthalazin-6-yl]piperazin-1-yl]pentanamide.

What is the SMILES notation for ethane;N-methoxy-N-methyl-5-[4-[1-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]phthalazin-6-yl]piperazin-1-yl]pentanamide?

The canonical SMILES for ethane;N-methoxy-N-methyl-5-[4-[1-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]phthalazin-6-yl]piperazin-1-yl]pentanamide is CC.CON(C)C(=O)CCCCN1CCN(c2ccc3c(C)nnc(NCc4cccc(C(F)(F)F)c4C)c3c2)CC1.

What is the InChIKey of ethane;N-methoxy-N-methyl-5-[4-[1-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]phthalazin-6-yl]piperazin-1-yl]pentanamide?

The InChIKey is GXPGZYMROKJIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F3N6O2.C2H6/c1-20-22(8-7-9-26(20)29(30,31)32)19-33-28-25-18-23(11-12-24(25)21(2)34-35-28)38-16-14-37(15-17-38)13-6-5-10-27(39)36(3)40-4;1-2/h7-9,11-12,18H,5-6,10,13-17,19H2,1-4H3,(H,33,35);1-2H3.

What are the key properties of ethane;N-methoxy-N-methyl-5-[4-[1-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]phthalazin-6-yl]piperazin-1-yl]pentanamide?

ethane;N-methoxy-N-methyl-5-[4-[1-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]phthalazin-6-yl]piperazin-1-yl]pentanamide has a molecular weight of 588.72 g/mol, XLogP of 6.22, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;N-methoxy-N-methyl-5-[4-[1-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]phthalazin-6-yl]piperazin-1-yl]pentanamide is sourced from PubChem (CID 169190200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).