tert-butyl (2S,4S)-2-[[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate

C29H29Cl2F4N9O4 — CID 142564266

About tert-butyl (2S,4S)-2-[[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-[[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 142564266) has the molecular formula C29H29Cl2F4N9O4 and a molecular weight of 714.51 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-[[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4S)-2-[[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate
• PubChem CID: 142564266
• Molecular Formula: C29H29Cl2F4N9O4
• Molecular Weight: 714.51 g/mol
• Exact Mass: 713.17
• IUPAC Name: tert-butyl (2S,4S)-2-[[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1C(=O)NC(Cn1c(-c2ccc(Cl)cc2)nn(Cc2ncn(-c3ncccc3Cl)n2)c1=O)C(F)(F)F
• InChI: InChI=1S/C29H29Cl2F4N9O4/c1-28(2,3)48-27(47)41-12-18(32)11-20(41)25(45)38-21(29(33,34)35)13-42-23(16-6-8-17(30)9-7-16)40-43(26(42)46)14-22-37-15-44(39-22)24-19(31)5-4-10-36-24/h4-10,15,18,20-21H,11-14H2,1-3H3,(H,38,45)/t18-,20-,21?/m0/s1
• InChIKey: RMOJDLAMFJZQSV-WZENJKSDSA-N
• XLogP: 4.44
• TPSA: 142.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.51
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-[[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4S)-2-[[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate (CID 142564266) is tert-butyl (2S,4S)-2-[[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,4S)-2-[[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,4S)-2-[[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1C(=O)NC(Cn1c(-c2ccc(Cl)cc2)nn(Cc2ncn(-c3ncccc3Cl)n2)c1=O)C(F)(F)F.

What is the InChIKey of tert-butyl (2S,4S)-2-[[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate?

The InChIKey is RMOJDLAMFJZQSV-WZENJKSDSA-N. The full InChI is InChI=1S/C29H29Cl2F4N9O4/c1-28(2,3)48-27(47)41-12-18(32)11-20(41)25(45)38-21(29(33,34)35)13-42-23(16-6-8-17(30)9-7-16)40-43(26(42)46)14-22-37-15-44(39-22)24-19(31)5-4-10-36-24/h4-10,15,18,20-21H,11-14H2,1-3H3,(H,38,45)/t18-,20-,21?/m0/s1.

What are the key properties of tert-butyl (2S,4S)-2-[[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate?

tert-butyl (2S,4S)-2-[[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 714.51 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4S)-2-[[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 142564266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).