4-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]benzoic acid;hydrochloride

C23H25ClF3N3O4 — CID 44571896

IUPAC4-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]benzoic acid;hydrochloride
SMILESCl.N[C@@H](CC(=O)N1CCCN(C(=O)c2ccc(C(=O)O)cc2)CC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C23H24F3N3O4.ClH/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);1H/t17-;/m1./s1
InChIKeyOOOLWVYCRNDJHE-UNTBIKODSA-N
MW499.92 g/mol
LogP2.86
Rot. Bonds6

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

4-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]benzoic acid;hydrochloride (PubChem CID 44571896) has the molecular formula C23H25ClF3N3O4 and a molecular weight of 499.92 g/mol. Its IUPAC name is 4-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]benzoic acid;hydrochloride
PubChem CID44571896
Molecular FormulaC23H25ClF3N3O4
Molecular Weight499.92 g/mol
Exact Mass499.15
IUPAC Name4-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]benzoic acid;hydrochloride
SMILESCl.N[C@@H](CC(=O)N1CCCN(C(=O)c2ccc(C(=O)O)cc2)CC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C23H24F3N3O4.ClH/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);1H/t17-;/m1./s1
InChIKeyOOOLWVYCRNDJHE-UNTBIKODSA-N
XLogP2.86
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.92
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]benzoic acid;hydrochloride?
The IUPAC name of 4-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]benzoic acid;hydrochloride (CID 44571896) is 4-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]benzoic acid;hydrochloride?
The canonical SMILES for 4-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]benzoic acid;hydrochloride is Cl.N[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-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]benzoic acid;hydrochloride?
The InChIKey is OOOLWVYCRNDJHE-UNTBIKODSA-N. The full InChI is InChI=1S/C23H24F3N3O4.ClH/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);1H/t17-;/m1./s1.
What are the key properties of 4-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]benzoic acid;hydrochloride?
4-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]benzoic acid;hydrochloride has a molecular weight of 499.92 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 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-diazepane-1-carbonyl]benzoic acid;hydrochloride is sourced from PubChem (CID 44571896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).