tert-butyl (4R)-2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-1-carboxylate

C18H19F5N4O3 — CID 156837451

About tert-butyl (4R)-2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-1-carboxylate

tert-butyl (4R)-2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-1-carboxylate (PubChem CID 156837451) has the molecular formula C18H19F5N4O3 and a molecular weight of 434.37 g/mol. Its IUPAC name is tert-butyl (4R)-2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4R)-2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-1-carboxylate
• PubChem CID: 156837451
• Molecular Formula: C18H19F5N4O3
• Molecular Weight: 434.37 g/mol
• Exact Mass: 434.14
• IUPAC Name: tert-butyl (4R)-2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@@](F)(CF)CC1C(=O)Nc1nc(C(F)(F)F)ccc1C#N
• InChI: InChI=1S/C18H19F5N4O3/c1-16(2,3)30-15(29)27-9-17(20,8-19)6-11(27)14(28)26-13-10(7-24)4-5-12(25-13)18(21,22)23/h4-5,11H,6,8-9H2,1-3H3,(H,25,26,28)/t11?,17-/m0/s1
• InChIKey: WIKKIAZRCRQBQO-KLLZUTDZSA-N
• XLogP: 3.60
• TPSA: 95.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.37
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (4R)-2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-1-carboxylate (CID 156837451) is tert-butyl (4R)-2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (4R)-2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (4R)-2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@](F)(CF)CC1C(=O)Nc1nc(C(F)(F)F)ccc1C#N.

What is the InChIKey of tert-butyl (4R)-2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-1-carboxylate?

The InChIKey is WIKKIAZRCRQBQO-KLLZUTDZSA-N. The full InChI is InChI=1S/C18H19F5N4O3/c1-16(2,3)30-15(29)27-9-17(20,8-19)6-11(27)14(28)26-13-10(7-24)4-5-12(25-13)18(21,22)23/h4-5,11H,6,8-9H2,1-3H3,(H,25,26,28)/t11?,17-/m0/s1.

What are the key properties of tert-butyl (4R)-2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-1-carboxylate?

tert-butyl (4R)-2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-1-carboxylate has a molecular weight of 434.37 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R)-2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 156837451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).