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 (2R,4R)-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;methane

C59H62Cl4F8N18O8 — CID 159604238

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 (2R,4R)-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;methane

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 (2R,4R)-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;methane (PubChem CID 159604238) has the molecular formula C59H62Cl4F8N18O8 and a molecular weight of 1445.06 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;tert-butyl (2R,4R)-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;methane.

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;tert-butyl (2R,4R)-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;methane
• PubChem CID: 159604238
• Molecular Formula: C59H62Cl4F8N18O8
• Molecular Weight: 1445.06 g/mol
• Exact Mass: 1442.36
• 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;tert-butyl (2R,4R)-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;methane
• SMILES: C.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.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/2C29H29Cl2F4N9O4.CH4/c2*1-28(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;/h2*4-10,15,18,20-21H,11-14H2,1-3H3,(H,38,45);1H4/t2*18-,20-,21?;/m10./s1
• InChIKey: MLWHAODGUGHZGG-XWRNWELSSA-N
• XLogP: 9.51
• TPSA: 284.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1445.06
LogP ≤ 5	9.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

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;tert-butyl (2R,4R)-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;methane?

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;tert-butyl (2R,4R)-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;methane (CID 159604238) 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;tert-butyl (2R,4R)-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;methane.

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;tert-butyl (2R,4R)-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;methane?

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;tert-butyl (2R,4R)-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;methane is C.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.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;tert-butyl (2R,4R)-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;methane?

The InChIKey is MLWHAODGUGHZGG-XWRNWELSSA-N. The full InChI is InChI=1S/2C29H29Cl2F4N9O4.CH4/c2*1-28(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;/h2*4-10,15,18,20-21H,11-14H2,1-3H3,(H,38,45);1H4/t2*18-,20-,21?;/m10./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 (2R,4R)-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;methane?

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 (2R,4R)-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;methane has a molecular weight of 1445.06 g/mol, XLogP of 9.51, 16 rotatable bonds, 2 hydrogen bond donors, and 22 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;tert-butyl (2R,4R)-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;methane is sourced from PubChem (CID 159604238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).