4-[[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepan-1-yl]sulfonyl]benzoic acid;hydrochloride

C22H25ClF3N3O5S — CID 44571897

About 4-[[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepan-1-yl]sulfonyl]benzoic acid;hydrochloride

4-[[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepan-1-yl]sulfonyl]benzoic acid;hydrochloride (PubChem CID 44571897) has the molecular formula C22H25ClF3N3O5S and a molecular weight of 535.97 g/mol. Its IUPAC name is 4-[[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepan-1-yl]sulfonyl]benzoic acid;hydrochloride.

Molecular Properties

• Compound Name: 4-[[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepan-1-yl]sulfonyl]benzoic acid;hydrochloride
• PubChem CID: 44571897
• Molecular Formula: C22H25ClF3N3O5S
• Molecular Weight: 535.97 g/mol
• Exact Mass: 535.12
• IUPAC Name: 4-[[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepan-1-yl]sulfonyl]benzoic acid;hydrochloride
• SMILES: Cl.N[C@@H](CC(=O)N1CCCN(S(=O)(=O)c2ccc(C(=O)O)cc2)CC1)Cc1cc(F)c(F)cc1F
• InChI: InChI=1S/C22H24F3N3O5S.ClH/c23-18-13-20(25)19(24)11-15(18)10-16(26)12-21(29)27-6-1-7-28(9-8-27)34(32,33)17-4-2-14(3-5-17)22(30)31;/h2-5,11,13,16H,1,6-10,12,26H2,(H,30,31);1H/t16-;/m1./s1
• InChIKey: SBRYJQYSKPUYGS-PKLMIRHRSA-N
• XLogP: 2.41
• TPSA: 121.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.97
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepan-1-yl]sulfonyl]benzoic acid;hydrochloride?

The IUPAC name of 4-[[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepan-1-yl]sulfonyl]benzoic acid;hydrochloride (CID 44571897) is 4-[[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepan-1-yl]sulfonyl]benzoic acid;hydrochloride.

What is the SMILES notation for 4-[[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepan-1-yl]sulfonyl]benzoic acid;hydrochloride?

The canonical SMILES for 4-[[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepan-1-yl]sulfonyl]benzoic acid;hydrochloride is Cl.N[C@@H](CC(=O)N1CCCN(S(=O)(=O)c2ccc(C(=O)O)cc2)CC1)Cc1cc(F)c(F)cc1F.

What is the InChIKey of 4-[[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepan-1-yl]sulfonyl]benzoic acid;hydrochloride?

The InChIKey is SBRYJQYSKPUYGS-PKLMIRHRSA-N. The full InChI is InChI=1S/C22H24F3N3O5S.ClH/c23-18-13-20(25)19(24)11-15(18)10-16(26)12-21(29)27-6-1-7-28(9-8-27)34(32,33)17-4-2-14(3-5-17)22(30)31;/h2-5,11,13,16H,1,6-10,12,26H2,(H,30,31);1H/t16-;/m1./s1.

What are the key properties of 4-[[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepan-1-yl]sulfonyl]benzoic acid;hydrochloride?

4-[[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepan-1-yl]sulfonyl]benzoic acid;hydrochloride has a molecular weight of 535.97 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepan-1-yl]sulfonyl]benzoic acid;hydrochloride is sourced from PubChem (CID 44571897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).