5-[2-(4-amino-3,3-dimethylpiperidin-1-yl)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one;hydrochloride

C19H26ClF3N4O2 — CID 120776588

About 5-[2-(4-amino-3,3-dimethylpiperidin-1-yl)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one;hydrochloride

5-[2-(4-amino-3,3-dimethylpiperidin-1-yl)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one;hydrochloride (PubChem CID 120776588) has the molecular formula C19H26ClF3N4O2 and a molecular weight of 434.89 g/mol. Its IUPAC name is 5-[2-(4-amino-3,3-dimethylpiperidin-1-yl)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one;hydrochloride.

Molecular Properties

• Compound Name: 5-[2-(4-amino-3,3-dimethylpiperidin-1-yl)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one;hydrochloride
• PubChem CID: 120776588
• Molecular Formula: C19H26ClF3N4O2
• Molecular Weight: 434.89 g/mol
• Exact Mass: 434.17
• IUPAC Name: 5-[2-(4-amino-3,3-dimethylpiperidin-1-yl)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one;hydrochloride
• SMILES: CC1(C)CN(CC(=O)N2c3ccccc3NC(=O)CC2C(F)(F)F)CCC1N.Cl
• InChI: InChI=1S/C19H25F3N4O2.ClH/c1-18(2)11-25(8-7-14(18)23)10-17(28)26-13-6-4-3-5-12(13)24-16(27)9-15(26)19(20,21)22;/h3-6,14-15H,7-11,23H2,1-2H3,(H,24,27);1H
• InChIKey: OMGSLDLORPNAJW-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 78.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.89
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-amino-3,3-dimethylpiperidin-1-yl)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one;hydrochloride?

The IUPAC name of 5-[2-(4-amino-3,3-dimethylpiperidin-1-yl)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one;hydrochloride (CID 120776588) is 5-[2-(4-amino-3,3-dimethylpiperidin-1-yl)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one;hydrochloride.

What is the SMILES notation for 5-[2-(4-amino-3,3-dimethylpiperidin-1-yl)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one;hydrochloride?

The canonical SMILES for 5-[2-(4-amino-3,3-dimethylpiperidin-1-yl)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one;hydrochloride is CC1(C)CN(CC(=O)N2c3ccccc3NC(=O)CC2C(F)(F)F)CCC1N.Cl.

What is the InChIKey of 5-[2-(4-amino-3,3-dimethylpiperidin-1-yl)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one;hydrochloride?

The InChIKey is OMGSLDLORPNAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N4O2.ClH/c1-18(2)11-25(8-7-14(18)23)10-17(28)26-13-6-4-3-5-12(13)24-16(27)9-15(26)19(20,21)22;/h3-6,14-15H,7-11,23H2,1-2H3,(H,24,27);1H.

What are the key properties of 5-[2-(4-amino-3,3-dimethylpiperidin-1-yl)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one;hydrochloride?

5-[2-(4-amino-3,3-dimethylpiperidin-1-yl)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one;hydrochloride has a molecular weight of 434.89 g/mol, XLogP of 2.77, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(4-amino-3,3-dimethylpiperidin-1-yl)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one;hydrochloride is sourced from PubChem (CID 120776588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).