ethyl 2-[3-[[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]methyl]phenoxy]acetate

C25H27F3N4O5 — CID 25112161

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

ethyl 2-[3-[[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]methyl]phenoxy]acetate (PubChem CID 25112161) has the molecular formula C25H27F3N4O5 and a molecular weight of 520.51 g/mol. Its IUPAC name is ethyl 2-[3-[[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[3-[[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]methyl]phenoxy]acetate
• PubChem CID: 25112161
• Molecular Formula: C25H27F3N4O5
• Molecular Weight: 520.51 g/mol
• Exact Mass: 520.19
• IUPAC Name: ethyl 2-[3-[[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]methyl]phenoxy]acetate
• SMILES: CCOC(=O)COc1cccc(CNC(=O)C2CC=NN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)c1
• InChI: InChI=1S/C25H27F3N4O5/c1-2-36-24(34)14-37-18-5-3-4-15(8-18)13-30-25(35)22-6-7-31-32(22)23(33)11-17(29)9-16-10-20(27)21(28)12-19(16)26/h3-5,7-8,10,12,17,22H,2,6,9,11,13-14,29H2,1H3,(H,30,35)/t17-,22?/m1/s1
• InChIKey: OWIBONKFADLKCC-PLEWWHCXSA-N
• XLogP: 2.21
• TPSA: 123.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.51
LogP ≤ 5	2.21
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-[3-[[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]methyl]phenoxy]acetate?

The IUPAC name of ethyl 2-[3-[[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]methyl]phenoxy]acetate (CID 25112161) is ethyl 2-[3-[[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]methyl]phenoxy]acetate.

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

The canonical SMILES for ethyl 2-[3-[[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]methyl]phenoxy]acetate is CCOC(=O)COc1cccc(CNC(=O)C2CC=NN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)c1.

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

The InChIKey is OWIBONKFADLKCC-PLEWWHCXSA-N. The full InChI is InChI=1S/C25H27F3N4O5/c1-2-36-24(34)14-37-18-5-3-4-15(8-18)13-30-25(35)22-6-7-31-32(22)23(33)11-17(29)9-16-10-20(27)21(28)12-19(16)26/h3-5,7-8,10,12,17,22H,2,6,9,11,13-14,29H2,1H3,(H,30,35)/t17-,22?/m1/s1.

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

ethyl 2-[3-[[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]methyl]phenoxy]acetate has a molecular weight of 520.51 g/mol, XLogP of 2.21, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]methyl]phenoxy]acetate is sourced from PubChem (CID 25112161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).