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

C22H22F3N3O4 — CID 11854301

IUPAC4-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]benzoic acid
SMILESN[C@@H](CC(=O)N1CCN(C(=O)c2ccc(C(=O)O)cc2)CC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C22H22F3N3O4/c23-17-12-19(25)18(24)10-15(17)9-16(26)11-20(29)27-5-7-28(8-6-27)21(30)13-1-3-14(4-2-13)22(31)32/h1-4,10,12,16H,5-9,11,26H2,(H,31,32)/t16-/m1/s1
InChIKeyOJEKLVGMWTUETI-MRXNPFEDSA-N
MW449.43 g/mol
LogP2.05
Rot. Bonds6

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

4-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]benzoic acid (PubChem CID 11854301) has the molecular formula C22H22F3N3O4 and a molecular weight of 449.43 g/mol. Its IUPAC name is 4-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]benzoic acid
PubChem CID11854301
Molecular FormulaC22H22F3N3O4
Molecular Weight449.43 g/mol
Exact Mass449.16
IUPAC Name4-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]benzoic acid
SMILESN[C@@H](CC(=O)N1CCN(C(=O)c2ccc(C(=O)O)cc2)CC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C22H22F3N3O4/c23-17-12-19(25)18(24)10-15(17)9-16(26)11-20(29)27-5-7-28(8-6-27)21(30)13-1-3-14(4-2-13)22(31)32/h1-4,10,12,16H,5-9,11,26H2,(H,31,32)/t16-/m1/s1
InChIKeyOJEKLVGMWTUETI-MRXNPFEDSA-N
XLogP2.05
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]benzoic acid 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-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]benzoic acid?
The IUPAC name of 4-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]benzoic acid (CID 11854301) is 4-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]benzoic acid.
What is the SMILES notation for 4-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]benzoic acid?
The canonical SMILES for 4-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]benzoic acid is N[C@@H](CC(=O)N1CCN(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]piperazine-1-carbonyl]benzoic acid?
The InChIKey is OJEKLVGMWTUETI-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H22F3N3O4/c23-17-12-19(25)18(24)10-15(17)9-16(26)11-20(29)27-5-7-28(8-6-27)21(30)13-1-3-14(4-2-13)22(31)32/h1-4,10,12,16H,5-9,11,26H2,(H,31,32)/t16-/m1/s1.
What are the key properties of 4-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]benzoic acid?
4-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]benzoic acid has a molecular weight of 449.43 g/mol, XLogP of 2.05, 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]piperazine-1-carbonyl]benzoic acid is sourced from PubChem (CID 11854301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).