4-[4-[(2S)-2-methyl-4-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperazin-1-yl]phthalazin-1-yl]benzonitrile;hydrochloride

C29H25ClF3N5O2 — CID 158180063

About 4-[4-[(2S)-2-methyl-4-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperazin-1-yl]phthalazin-1-yl]benzonitrile;hydrochloride

4-[4-[(2S)-2-methyl-4-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperazin-1-yl]phthalazin-1-yl]benzonitrile;hydrochloride (PubChem CID 158180063) has the molecular formula C29H25ClF3N5O2 and a molecular weight of 568.00 g/mol. Its IUPAC name is 4-[4-[(2S)-2-methyl-4-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperazin-1-yl]phthalazin-1-yl]benzonitrile;hydrochloride.

Molecular Properties

• Compound Name: 4-[4-[(2S)-2-methyl-4-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperazin-1-yl]phthalazin-1-yl]benzonitrile;hydrochloride
• PubChem CID: 158180063
• Molecular Formula: C29H25ClF3N5O2
• Molecular Weight: 568.00 g/mol
• Exact Mass: 567.16
• IUPAC Name: 4-[4-[(2S)-2-methyl-4-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperazin-1-yl]phthalazin-1-yl]benzonitrile;hydrochloride
• SMILES: C[C@H]1CN(C(=O)Cc2ccc(OC(F)(F)F)cc2)CCN1c1nnc(-c2ccc(C#N)cc2)c2ccccc12.Cl
• InChI: InChI=1S/C29H24F3N5O2.ClH/c1-19-18-36(26(38)16-20-8-12-23(13-9-20)39-29(30,31)32)14-15-37(19)28-25-5-3-2-4-24(25)27(34-35-28)22-10-6-21(17-33)7-11-22;/h2-13,19H,14-16,18H2,1H3;1H/t19-;/m0./s1
• InChIKey: AAPQTOPDRFUFOM-FYZYNONXSA-N
• XLogP: 5.77
• TPSA: 82.35 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.00
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S)-2-methyl-4-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperazin-1-yl]phthalazin-1-yl]benzonitrile;hydrochloride?

The IUPAC name of 4-[4-[(2S)-2-methyl-4-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperazin-1-yl]phthalazin-1-yl]benzonitrile;hydrochloride (CID 158180063) is 4-[4-[(2S)-2-methyl-4-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperazin-1-yl]phthalazin-1-yl]benzonitrile;hydrochloride.

What is the SMILES notation for 4-[4-[(2S)-2-methyl-4-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperazin-1-yl]phthalazin-1-yl]benzonitrile;hydrochloride?

The canonical SMILES for 4-[4-[(2S)-2-methyl-4-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperazin-1-yl]phthalazin-1-yl]benzonitrile;hydrochloride is C[C@H]1CN(C(=O)Cc2ccc(OC(F)(F)F)cc2)CCN1c1nnc(-c2ccc(C#N)cc2)c2ccccc12.Cl.

What is the InChIKey of 4-[4-[(2S)-2-methyl-4-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperazin-1-yl]phthalazin-1-yl]benzonitrile;hydrochloride?

The InChIKey is AAPQTOPDRFUFOM-FYZYNONXSA-N. The full InChI is InChI=1S/C29H24F3N5O2.ClH/c1-19-18-36(26(38)16-20-8-12-23(13-9-20)39-29(30,31)32)14-15-37(19)28-25-5-3-2-4-24(25)27(34-35-28)22-10-6-21(17-33)7-11-22;/h2-13,19H,14-16,18H2,1H3;1H/t19-;/m0./s1.

What are the key properties of 4-[4-[(2S)-2-methyl-4-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperazin-1-yl]phthalazin-1-yl]benzonitrile;hydrochloride?

4-[4-[(2S)-2-methyl-4-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperazin-1-yl]phthalazin-1-yl]benzonitrile;hydrochloride has a molecular weight of 568.00 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(2S)-2-methyl-4-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperazin-1-yl]phthalazin-1-yl]benzonitrile;hydrochloride is sourced from PubChem (CID 158180063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).