ethyl 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]acetate;hydrochloride

C25H29ClF3N3O5S — CID 53322884

About ethyl 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]acetate;hydrochloride

ethyl 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]acetate;hydrochloride (PubChem CID 53322884) has the molecular formula C25H29ClF3N3O5S and a molecular weight of 576.04 g/mol. Its IUPAC name is ethyl 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]acetate;hydrochloride.

Molecular Properties

• Compound Name: ethyl 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]acetate;hydrochloride
• PubChem CID: 53322884
• Molecular Formula: C25H29ClF3N3O5S
• Molecular Weight: 576.04 g/mol
• Exact Mass: 575.15
• IUPAC Name: ethyl 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]acetate;hydrochloride
• SMILES: CCOC(=O)COc1ccc(CNC(=O)C2SCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1.Cl
• InChI: InChI=1S/C25H28F3N3O5S.ClH/c1-2-35-23(33)14-36-18-5-3-15(4-6-18)13-30-24(34)25-31(7-8-37-25)22(32)11-17(29)9-16-10-20(27)21(28)12-19(16)26;/h3-6,10,12,17,25H,2,7-9,11,13-14,29H2,1H3,(H,30,34);1H/t17-,25?;/m1./s1
• InChIKey: NFAHWEUEOAAQSM-FPDMAROZSA-N
• XLogP: 2.95
• TPSA: 110.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.04
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]acetate;hydrochloride?

The IUPAC name of ethyl 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]acetate;hydrochloride (CID 53322884) is ethyl 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]acetate;hydrochloride.

What is the SMILES notation for ethyl 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]acetate;hydrochloride?

The canonical SMILES for ethyl 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]acetate;hydrochloride is CCOC(=O)COc1ccc(CNC(=O)C2SCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1.Cl.

What is the InChIKey of ethyl 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]acetate;hydrochloride?

The InChIKey is NFAHWEUEOAAQSM-FPDMAROZSA-N. The full InChI is InChI=1S/C25H28F3N3O5S.ClH/c1-2-35-23(33)14-36-18-5-3-15(4-6-18)13-30-24(34)25-31(7-8-37-25)22(32)11-17(29)9-16-10-20(27)21(28)12-19(16)26;/h3-6,10,12,17,25H,2,7-9,11,13-14,29H2,1H3,(H,30,34);1H/t17-,25?;/m1./s1.

What are the key properties of ethyl 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]acetate;hydrochloride?

ethyl 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]acetate;hydrochloride has a molecular weight of 576.04 g/mol, XLogP of 2.95, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]acetate;hydrochloride is sourced from PubChem (CID 53322884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).