3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoic acid

C26H27F6N5O4 — CID 91308365

About 3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoic acid

3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoic acid (PubChem CID 91308365) has the molecular formula C26H27F6N5O4 and a molecular weight of 587.52 g/mol. Its IUPAC name is 3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoic acid
• PubChem CID: 91308365
• Molecular Formula: C26H27F6N5O4
• Molecular Weight: 587.52 g/mol
• Exact Mass: 587.20
• IUPAC Name: 3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoic acid
• SMILES: Nc1c(C(F)(F)F)cc(CC(NC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)O)cc1C(F)(F)F
• InChI: InChI=1S/C26H27F6N5O4/c27-25(28,29)17-11-14(12-18(21(17)33)26(30,31)32)13-20(22(38)39)35-23(40)36-8-6-16(7-9-36)37-10-5-15-3-1-2-4-19(15)34-24(37)41/h1-4,11-12,16,20H,5-10,13,33H2,(H,34,41)(H,35,40)(H,38,39)
• InChIKey: AIKVPAXMMJPKOK-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 128.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.52
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	4
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-[4-amino-3,5-bis(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoic acid?

The IUPAC name of 3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoic acid (CID 91308365) is 3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoic acid is Nc1c(C(F)(F)F)cc(CC(NC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)O)cc1C(F)(F)F.

What is the InChIKey of 3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoic acid?

The InChIKey is AIKVPAXMMJPKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F6N5O4/c27-25(28,29)17-11-14(12-18(21(17)33)26(30,31)32)13-20(22(38)39)35-23(40)36-8-6-16(7-9-36)37-10-5-15-3-1-2-4-19(15)34-24(37)41/h1-4,11-12,16,20H,5-10,13,33H2,(H,34,41)(H,35,40)(H,38,39).

What are the key properties of 3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoic acid?

3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoic acid has a molecular weight of 587.52 g/mol, XLogP of 4.57, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoic acid is sourced from PubChem (CID 91308365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).