(2S,4R)-2-[[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid

C₂₆H₂₁ClF₇N₉O₄ — CID 155045861

About (2S,4R)-2-[[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid

(2S,4R)-2-[[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid (PubChem CID 155045861) has the molecular formula C₂₆H₂₁ClF₇N₉O₄ and a molecular weight of 691.95 g/mol. Its IUPAC name is (2S,4R)-2-[[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4R)-2-[[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
• PubChem CID: 155045861
• Molecular Formula: C₂₆H₂₁ClF₇N₉O₄
• Molecular Weight: 691.95 g/mol
• Exact Mass: 691.13
• IUPAC Name: (2S,4R)-2-[[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
• SMILES: O=C(NC(Cn1c(-c2ccc(Cl)cc2)nn(Cc2ncn(-c3ncccc3C(F)(F)F)n2)c1=O)C(F)(F)F)[C@@H]1C[C@@H](F)CN1C(=O)O
• InChI: InChI=1S/C26H21ClF7N9O4/c27-14-5-3-13(4-6-14)20-39-42(11-19-36-12-43(38-19)21-16(25(29,30)31)2-1-7-35-21)23(45)41(20)10-18(26(32,33)34)37-22(44)17-8-15(28)9-40(17)24(46)47/h1-7,12,15,17-18H,8-11H2,(H,37,44)(H,46,47)/t15-,17+,18?/m1/s1
• InChIKey: GJQHWCHWRKMMIC-OEQNEYKNSA-N
• XLogP: 3.55
• TPSA: 153.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	691.95
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-[[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?

The IUPAC name of (2S,4R)-2-[[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid (CID 155045861) is (2S,4R)-2-[[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid.

What is the SMILES notation for (2S,4R)-2-[[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?

The canonical SMILES for (2S,4R)-2-[[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid is O=C(NC(Cn1c(-c2ccc(Cl)cc2)nn(Cc2ncn(-c3ncccc3C(F)(F)F)n2)c1=O)C(F)(F)F)[C@@H]1C[C@@H](F)CN1C(=O)O.

What is the InChIKey of (2S,4R)-2-[[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?

The InChIKey is GJQHWCHWRKMMIC-OEQNEYKNSA-N. The full InChI is InChI=1S/C26H21ClF7N9O4/c27-14-5-3-13(4-6-14)20-39-42(11-19-36-12-43(38-19)21-16(25(29,30)31)2-1-7-35-21)23(45)41(20)10-18(26(32,33)34)37-22(44)17-8-15(28)9-40(17)24(46)47/h1-7,12,15,17-18H,8-11H2,(H,37,44)(H,46,47)/t15-,17+,18?/m1/s1.

What are the key properties of (2S,4R)-2-[[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?

(2S,4R)-2-[[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid has a molecular weight of 691.95 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-2-[[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid is sourced from PubChem (CID 155045861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155045861 — identifiers, structure, computed properties (public domain)

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