4-[4-[(3R)-3-azaniumyl-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]benzoate

C23H24F3N3O4 — CID 44629730

IUPAC4-[4-[(3R)-3-azaniumyl-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]benzoate
SMILES[NH3+][C@@H](CC(=O)N1CCCN(C(=O)c2ccc(C(=O)[O-])cc2)CC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C23H24F3N3O4/c24-18-13-20(26)19(25)11-16(18)10-17(27)12-21(30)28-6-1-7-29(9-8-28)22(31)14-2-4-15(5-3-14)23(32)33/h2-5,11,13,17H,1,6-10,12,27H2,(H,32,33)/t17-/m1/s1
InChIKeyNXUBRAZWHJADLI-QGZVFWFLSA-N
MW463.46 g/mol
LogP0.39
Rot. Bonds6

About 4-[4-[(3R)-3-azaniumyl-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]benzoate

4-[4-[(3R)-3-azaniumyl-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]benzoate (PubChem CID 44629730) has the molecular formula C23H24F3N3O4 and a molecular weight of 463.46 g/mol. Its IUPAC name is 4-[4-[(3R)-3-azaniumyl-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]benzoate.

Molecular Properties

Compound Name4-[4-[(3R)-3-azaniumyl-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]benzoate
PubChem CID44629730
Molecular FormulaC23H24F3N3O4
Molecular Weight463.46 g/mol
Exact Mass463.17
IUPAC Name4-[4-[(3R)-3-azaniumyl-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]benzoate
SMILES[NH3+][C@@H](CC(=O)N1CCCN(C(=O)c2ccc(C(=O)[O-])cc2)CC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C23H24F3N3O4/c24-18-13-20(26)19(25)11-16(18)10-17(27)12-21(30)28-6-1-7-29(9-8-28)22(31)14-2-4-15(5-3-14)23(32)33/h2-5,11,13,17H,1,6-10,12,27H2,(H,32,33)/t17-/m1/s1
InChIKeyNXUBRAZWHJADLI-QGZVFWFLSA-N
XLogP0.39
TPSA108.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.46
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[4-[(3R)-3-azaniumyl-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3R)-3-azaniumyl-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]benzoate?
The IUPAC name of 4-[4-[(3R)-3-azaniumyl-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]benzoate (CID 44629730) is 4-[4-[(3R)-3-azaniumyl-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]benzoate.
What is the SMILES notation for 4-[4-[(3R)-3-azaniumyl-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]benzoate?
The canonical SMILES for 4-[4-[(3R)-3-azaniumyl-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]benzoate is [NH3+][C@@H](CC(=O)N1CCCN(C(=O)c2ccc(C(=O)[O-])cc2)CC1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of 4-[4-[(3R)-3-azaniumyl-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]benzoate?
The InChIKey is NXUBRAZWHJADLI-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H24F3N3O4/c24-18-13-20(26)19(25)11-16(18)10-17(27)12-21(30)28-6-1-7-29(9-8-28)22(31)14-2-4-15(5-3-14)23(32)33/h2-5,11,13,17H,1,6-10,12,27H2,(H,32,33)/t17-/m1/s1.
What are the key properties of 4-[4-[(3R)-3-azaniumyl-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]benzoate?
4-[4-[(3R)-3-azaniumyl-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]benzoate has a molecular weight of 463.46 g/mol, XLogP of 0.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3R)-3-azaniumyl-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]benzoate is sourced from PubChem (CID 44629730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).