N-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]-4-(trifluoromethyl)benzamide;dihydrochloride

C26H31Cl2F3N4O — CID 174512537

About N-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]-4-(trifluoromethyl)benzamide;dihydrochloride

N-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]-4-(trifluoromethyl)benzamide;dihydrochloride (PubChem CID 174512537) has the molecular formula C26H31Cl2F3N4O and a molecular weight of 543.46 g/mol. Its IUPAC name is N-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]-4-(trifluoromethyl)benzamide;dihydrochloride.

Molecular Properties

• Compound Name: N-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]-4-(trifluoromethyl)benzamide;dihydrochloride
• PubChem CID: 174512537
• Molecular Formula: C26H31Cl2F3N4O
• Molecular Weight: 543.46 g/mol
• Exact Mass: 542.18
• IUPAC Name: N-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]-4-(trifluoromethyl)benzamide;dihydrochloride
• SMILES: Cc1nc(CC(C)C)c(CN)c(-c2ccc(CN)cc2)c1NC(=O)c1ccc(C(F)(F)F)cc1.Cl.Cl
• InChI: InChI=1S/C26H29F3N4O.2ClH/c1-15(2)12-22-21(14-31)23(18-6-4-17(13-30)5-7-18)24(16(3)32-22)33-25(34)19-8-10-20(11-9-19)26(27,28)29;;/h4-11,15H,12-14,30-31H2,1-3H3,(H,33,34);2*1H
• InChIKey: WRYQIDGFZMRZOY-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 94.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.46
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]-4-(trifluoromethyl)benzamide;dihydrochloride?

The IUPAC name of N-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]-4-(trifluoromethyl)benzamide;dihydrochloride (CID 174512537) is N-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]-4-(trifluoromethyl)benzamide;dihydrochloride.

What is the SMILES notation for N-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]-4-(trifluoromethyl)benzamide;dihydrochloride?

The canonical SMILES for N-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]-4-(trifluoromethyl)benzamide;dihydrochloride is Cc1nc(CC(C)C)c(CN)c(-c2ccc(CN)cc2)c1NC(=O)c1ccc(C(F)(F)F)cc1.Cl.Cl.

What is the InChIKey of N-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]-4-(trifluoromethyl)benzamide;dihydrochloride?

The InChIKey is WRYQIDGFZMRZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N4O.2ClH/c1-15(2)12-22-21(14-31)23(18-6-4-17(13-30)5-7-18)24(16(3)32-22)33-25(34)19-8-10-20(11-9-19)26(27,28)29;;/h4-11,15H,12-14,30-31H2,1-3H3,(H,33,34);2*1H.

What are the key properties of N-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]-4-(trifluoromethyl)benzamide;dihydrochloride?

N-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]-4-(trifluoromethyl)benzamide;dihydrochloride has a molecular weight of 543.46 g/mol, XLogP of 6.29, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]-4-(trifluoromethyl)benzamide;dihydrochloride is sourced from PubChem (CID 174512537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).