ethyl (2R,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-morpholin-4-ylethyl)-4-(2H-triazole-4-carbonylamino)pentanoate

C28H33ClFN5O4 — CID 134462520

About ethyl (2R,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-morpholin-4-ylethyl)-4-(2H-triazole-4-carbonylamino)pentanoate

ethyl (2R,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-morpholin-4-ylethyl)-4-(2H-triazole-4-carbonylamino)pentanoate (PubChem CID 134462520) has the molecular formula C28H33ClFN5O4 and a molecular weight of 558.05 g/mol. Its IUPAC name is ethyl (2R,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-morpholin-4-ylethyl)-4-(2H-triazole-4-carbonylamino)pentanoate.

Molecular Properties

• Compound Name: ethyl (2R,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-morpholin-4-ylethyl)-4-(2H-triazole-4-carbonylamino)pentanoate
• PubChem CID: 134462520
• Molecular Formula: C28H33ClFN5O4
• Molecular Weight: 558.05 g/mol
• Exact Mass: 557.22
• IUPAC Name: ethyl (2R,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-morpholin-4-ylethyl)-4-(2H-triazole-4-carbonylamino)pentanoate
• SMILES: CCOC(=O)C(CCN1CCOCC1)C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1cn[nH]n1
• InChI: InChI=1S/C28H33ClFN5O4/c1-2-39-28(37)21(9-10-35-11-13-38-14-12-35)16-23(32-27(36)26-18-31-34-33-26)15-19-3-5-20(6-4-19)24-17-22(29)7-8-25(24)30/h3-8,17-18,21,23H,2,9-16H2,1H3,(H,32,36)(H,31,33,34)/t21?,23-/m1/s1
• InChIKey: ATOOAHXRNMWNIY-JFGZAKSSSA-N
• XLogP: 3.90
• TPSA: 109.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.05
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-morpholin-4-ylethyl)-4-(2H-triazole-4-carbonylamino)pentanoate?

The IUPAC name of ethyl (2R,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-morpholin-4-ylethyl)-4-(2H-triazole-4-carbonylamino)pentanoate (CID 134462520) is ethyl (2R,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-morpholin-4-ylethyl)-4-(2H-triazole-4-carbonylamino)pentanoate.

What is the SMILES notation for ethyl (2R,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-morpholin-4-ylethyl)-4-(2H-triazole-4-carbonylamino)pentanoate?

The canonical SMILES for ethyl (2R,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-morpholin-4-ylethyl)-4-(2H-triazole-4-carbonylamino)pentanoate is CCOC(=O)C(CCN1CCOCC1)C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1cn[nH]n1.

What is the InChIKey of ethyl (2R,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-morpholin-4-ylethyl)-4-(2H-triazole-4-carbonylamino)pentanoate?

The InChIKey is ATOOAHXRNMWNIY-JFGZAKSSSA-N. The full InChI is InChI=1S/C28H33ClFN5O4/c1-2-39-28(37)21(9-10-35-11-13-38-14-12-35)16-23(32-27(36)26-18-31-34-33-26)15-19-3-5-20(6-4-19)24-17-22(29)7-8-25(24)30/h3-8,17-18,21,23H,2,9-16H2,1H3,(H,32,36)(H,31,33,34)/t21?,23-/m1/s1.

What are the key properties of ethyl (2R,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-morpholin-4-ylethyl)-4-(2H-triazole-4-carbonylamino)pentanoate?

ethyl (2R,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-morpholin-4-ylethyl)-4-(2H-triazole-4-carbonylamino)pentanoate has a molecular weight of 558.05 g/mol, XLogP of 3.90, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-morpholin-4-ylethyl)-4-(2H-triazole-4-carbonylamino)pentanoate is sourced from PubChem (CID 134462520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).