3-[1-[3-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-hydroxybutanoyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one

C26H30ClF3N4O3 — CID 22184595

About 3-[1-[3-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-hydroxybutanoyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one

3-[1-[3-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-hydroxybutanoyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one (PubChem CID 22184595) has the molecular formula C26H30ClF3N4O3 and a molecular weight of 539.00 g/mol. Its IUPAC name is 3-[1-[3-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-hydroxybutanoyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one.

Molecular Properties

• Compound Name: 3-[1-[3-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-hydroxybutanoyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
• PubChem CID: 22184595
• Molecular Formula: C26H30ClF3N4O3
• Molecular Weight: 539.00 g/mol
• Exact Mass: 538.20
• IUPAC Name: 3-[1-[3-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-hydroxybutanoyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
• SMILES: Nc1c(Cl)cc(CC(CO)CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)cc1C(F)(F)F
• InChI: InChI=1S/C26H30ClF3N4O3/c27-21-13-16(12-20(24(21)31)26(28,29)30)11-17(15-35)14-23(36)33-8-6-19(7-9-33)34-10-5-18-3-1-2-4-22(18)32-25(34)37/h1-4,12-13,17,19,35H,5-11,14-15,31H2,(H,32,37)
• InChIKey: YPXZZEZGAFUFDP-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 98.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.00
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-hydroxybutanoyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?

The IUPAC name of 3-[1-[3-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-hydroxybutanoyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one (CID 22184595) is 3-[1-[3-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-hydroxybutanoyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one.

What is the SMILES notation for 3-[1-[3-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-hydroxybutanoyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?

The canonical SMILES for 3-[1-[3-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-hydroxybutanoyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one is Nc1c(Cl)cc(CC(CO)CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)cc1C(F)(F)F.

What is the InChIKey of 3-[1-[3-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-hydroxybutanoyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?

The InChIKey is YPXZZEZGAFUFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClF3N4O3/c27-21-13-16(12-20(24(21)31)26(28,29)30)11-17(15-35)14-23(36)33-8-6-19(7-9-33)34-10-5-18-3-1-2-4-22(18)32-25(34)37/h1-4,12-13,17,19,35H,5-11,14-15,31H2,(H,32,37).

What are the key properties of 3-[1-[3-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-hydroxybutanoyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?

3-[1-[3-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-hydroxybutanoyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one has a molecular weight of 539.00 g/mol, XLogP of 4.56, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[3-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-hydroxybutanoyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one is sourced from PubChem (CID 22184595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).