3-[(4-methylpiperazin-1-yl)methyl]-N-[(4R)-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl]-5-(trifluoromethyl)benzamide

C28H31F3N6O — CID 122197565

About 3-[(4-methylpiperazin-1-yl)methyl]-N-[(4R)-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl]-5-(trifluoromethyl)benzamide

3-[(4-methylpiperazin-1-yl)methyl]-N-[(4R)-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl]-5-(trifluoromethyl)benzamide (PubChem CID 122197565) has the molecular formula C28H31F3N6O and a molecular weight of 524.59 g/mol. Its IUPAC name is 3-[(4-methylpiperazin-1-yl)methyl]-N-[(4R)-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl]-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 3-[(4-methylpiperazin-1-yl)methyl]-N-[(4R)-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl]-5-(trifluoromethyl)benzamide
• PubChem CID: 122197565
• Molecular Formula: C28H31F3N6O
• Molecular Weight: 524.59 g/mol
• Exact Mass: 524.25
• IUPAC Name: 3-[(4-methylpiperazin-1-yl)methyl]-N-[(4R)-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl]-5-(trifluoromethyl)benzamide
• SMILES: C[C@H]1CN(c2cncnc2)Cc2cc(NC(=O)c3cc(CN4CCN(C)CC4)cc(C(F)(F)F)c3)ccc21
• InChI: InChI=1S/C28H31F3N6O/c1-19-15-37(25-13-32-18-33-14-25)17-22-12-24(3-4-26(19)22)34-27(38)21-9-20(10-23(11-21)28(29,30)31)16-36-7-5-35(2)6-8-36/h3-4,9-14,18-19H,5-8,15-17H2,1-2H3,(H,34,38)/t19-/m0/s1
• InChIKey: FXWGWJNBGHQODS-IBGZPJMESA-N
• XLogP: 4.62
• TPSA: 64.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.59
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylpiperazin-1-yl)methyl]-N-[(4R)-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl]-5-(trifluoromethyl)benzamide?

The IUPAC name of 3-[(4-methylpiperazin-1-yl)methyl]-N-[(4R)-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl]-5-(trifluoromethyl)benzamide (CID 122197565) is 3-[(4-methylpiperazin-1-yl)methyl]-N-[(4R)-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl]-5-(trifluoromethyl)benzamide.

What is the SMILES notation for 3-[(4-methylpiperazin-1-yl)methyl]-N-[(4R)-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl]-5-(trifluoromethyl)benzamide?

The canonical SMILES for 3-[(4-methylpiperazin-1-yl)methyl]-N-[(4R)-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl]-5-(trifluoromethyl)benzamide is C[C@H]1CN(c2cncnc2)Cc2cc(NC(=O)c3cc(CN4CCN(C)CC4)cc(C(F)(F)F)c3)ccc21.

What is the InChIKey of 3-[(4-methylpiperazin-1-yl)methyl]-N-[(4R)-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl]-5-(trifluoromethyl)benzamide?

The InChIKey is FXWGWJNBGHQODS-IBGZPJMESA-N. The full InChI is InChI=1S/C28H31F3N6O/c1-19-15-37(25-13-32-18-33-14-25)17-22-12-24(3-4-26(19)22)34-27(38)21-9-20(10-23(11-21)28(29,30)31)16-36-7-5-35(2)6-8-36/h3-4,9-14,18-19H,5-8,15-17H2,1-2H3,(H,34,38)/t19-/m0/s1.

What are the key properties of 3-[(4-methylpiperazin-1-yl)methyl]-N-[(4R)-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl]-5-(trifluoromethyl)benzamide?

3-[(4-methylpiperazin-1-yl)methyl]-N-[(4R)-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl]-5-(trifluoromethyl)benzamide has a molecular weight of 524.59 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-methylpiperazin-1-yl)methyl]-N-[(4R)-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 122197565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).