(2R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-cyano-2-ethyl-4-(2H-triazole-4-carbonylamino)pentanoic acid

C23H21ClFN5O3 — CID 118253970

About (2R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-cyano-2-ethyl-4-(2H-triazole-4-carbonylamino)pentanoic acid

(2R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-cyano-2-ethyl-4-(2H-triazole-4-carbonylamino)pentanoic acid (PubChem CID 118253970) has the molecular formula C23H21ClFN5O3 and a molecular weight of 469.90 g/mol. Its IUPAC name is (2R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-cyano-2-ethyl-4-(2H-triazole-4-carbonylamino)pentanoic acid.

Molecular Properties

• Compound Name: (2R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-cyano-2-ethyl-4-(2H-triazole-4-carbonylamino)pentanoic acid
• PubChem CID: 118253970
• Molecular Formula: C23H21ClFN5O3
• Molecular Weight: 469.90 g/mol
• Exact Mass: 469.13
• IUPAC Name: (2R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-cyano-2-ethyl-4-(2H-triazole-4-carbonylamino)pentanoic acid
• SMILES: CC[C@](C#N)(CC(Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1cn[nH]n1)C(=O)O
• InChI: InChI=1S/C23H21ClFN5O3/c1-2-23(13-26,22(32)33)11-17(28-21(31)20-12-27-30-29-20)9-14-3-5-15(6-4-14)18-10-16(24)7-8-19(18)25/h3-8,10,12,17H,2,9,11H2,1H3,(H,28,31)(H,32,33)(H,27,29,30)/t17?,23-/m1/s1
• InChIKey: SSEUVRIDBMTTIZ-IRCUZVAFSA-N
• XLogP: 4.00
• TPSA: 131.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.90
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-cyano-2-ethyl-4-(2H-triazole-4-carbonylamino)pentanoic acid?

The IUPAC name of (2R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-cyano-2-ethyl-4-(2H-triazole-4-carbonylamino)pentanoic acid (CID 118253970) is (2R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-cyano-2-ethyl-4-(2H-triazole-4-carbonylamino)pentanoic acid.

What is the SMILES notation for (2R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-cyano-2-ethyl-4-(2H-triazole-4-carbonylamino)pentanoic acid?

The canonical SMILES for (2R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-cyano-2-ethyl-4-(2H-triazole-4-carbonylamino)pentanoic acid is CC[C@](C#N)(CC(Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1cn[nH]n1)C(=O)O.

What is the InChIKey of (2R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-cyano-2-ethyl-4-(2H-triazole-4-carbonylamino)pentanoic acid?

The InChIKey is SSEUVRIDBMTTIZ-IRCUZVAFSA-N. The full InChI is InChI=1S/C23H21ClFN5O3/c1-2-23(13-26,22(32)33)11-17(28-21(31)20-12-27-30-29-20)9-14-3-5-15(6-4-14)18-10-16(24)7-8-19(18)25/h3-8,10,12,17H,2,9,11H2,1H3,(H,28,31)(H,32,33)(H,27,29,30)/t17?,23-/m1/s1.

What are the key properties of (2R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-cyano-2-ethyl-4-(2H-triazole-4-carbonylamino)pentanoic acid?

(2R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-cyano-2-ethyl-4-(2H-triazole-4-carbonylamino)pentanoic acid has a molecular weight of 469.90 g/mol, XLogP of 4.00, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-cyano-2-ethyl-4-(2H-triazole-4-carbonylamino)pentanoic acid is sourced from PubChem (CID 118253970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).