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

C26H27ClFN7O3 — CID 129147807

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

ethyl (2R,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)-2-[2-(triazol-2-yl)ethyl]pentanoate (PubChem CID 129147807) has the molecular formula C26H27ClFN7O3 and a molecular weight of 540.00 g/mol. Its IUPAC name is ethyl (2R,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)-2-[2-(triazol-2-yl)ethyl]pentanoate.

Molecular Properties

• Compound Name: ethyl (2R,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)-2-[2-(triazol-2-yl)ethyl]pentanoate
• PubChem CID: 129147807
• Molecular Formula: C26H27ClFN7O3
• Molecular Weight: 540.00 g/mol
• Exact Mass: 539.18
• IUPAC Name: ethyl (2R,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)-2-[2-(triazol-2-yl)ethyl]pentanoate
• SMILES: CCOC(=O)C(CCn1nccn1)C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1cn[nH]n1
• InChI: InChI=1S/C26H27ClFN7O3/c1-2-38-26(37)19(9-12-35-30-10-11-31-35)14-21(32-25(36)24-16-29-34-33-24)13-17-3-5-18(6-4-17)22-15-20(27)7-8-23(22)28/h3-8,10-11,15-16,19,21H,2,9,12-14H2,1H3,(H,32,36)(H,29,33,34)/t19?,21-/m1/s1
• InChIKey: AAJKJTNTPWYGEM-VGAJERRHSA-N
• XLogP: 3.86
• TPSA: 127.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.00
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2R,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)-2-[2-(triazol-2-yl)ethyl]pentanoate (CID 129147807) is ethyl (2R,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)-2-[2-(triazol-2-yl)ethyl]pentanoate.

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

The canonical SMILES for ethyl (2R,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)-2-[2-(triazol-2-yl)ethyl]pentanoate is CCOC(=O)C(CCn1nccn1)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]-4-(2H-triazole-4-carbonylamino)-2-[2-(triazol-2-yl)ethyl]pentanoate?

The InChIKey is AAJKJTNTPWYGEM-VGAJERRHSA-N. The full InChI is InChI=1S/C26H27ClFN7O3/c1-2-38-26(37)19(9-12-35-30-10-11-31-35)14-21(32-25(36)24-16-29-34-33-24)13-17-3-5-18(6-4-17)22-15-20(27)7-8-23(22)28/h3-8,10-11,15-16,19,21H,2,9,12-14H2,1H3,(H,32,36)(H,29,33,34)/t19?,21-/m1/s1.

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

ethyl (2R,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)-2-[2-(triazol-2-yl)ethyl]pentanoate has a molecular weight of 540.00 g/mol, XLogP of 3.86, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)-2-[2-(triazol-2-yl)ethyl]pentanoate is sourced from PubChem (CID 129147807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).