(2R)-1-[2-[4-[2-(difluoromethoxy)phenyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide

C21H27F2N5O4 — CID 175466195

About (2R)-1-[2-[4-[2-(difluoromethoxy)phenyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide

(2R)-1-[2-[4-[2-(difluoromethoxy)phenyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide (PubChem CID 175466195) has the molecular formula C21H27F2N5O4 and a molecular weight of 451.47 g/mol. Its IUPAC name is (2R)-1-[2-[4-[2-(difluoromethoxy)phenyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-1-[2-[4-[2-(difluoromethoxy)phenyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
• PubChem CID: 175466195
• Molecular Formula: C21H27F2N5O4
• Molecular Weight: 451.47 g/mol
• Exact Mass: 451.20
• IUPAC Name: (2R)-1-[2-[4-[2-(difluoromethoxy)phenyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
• SMILES: CNC(=O)[C@H]1CC(O)CN1C(=O)C(n1cc(-c2ccccc2OC(F)F)nn1)C(C)(C)C
• InChI: InChI=1S/C21H27F2N5O4/c1-21(2,3)17(19(31)27-10-12(29)9-15(27)18(30)24-4)28-11-14(25-26-28)13-7-5-6-8-16(13)32-20(22)23/h5-8,11-12,15,17,20,29H,9-10H2,1-4H3,(H,24,30)/t12?,15-,17?/m1/s1
• InChIKey: PEYADVCSKBMGTF-YAJUMTOWSA-N
• XLogP: 1.84
• TPSA: 109.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.47
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-[4-[2-(difluoromethoxy)phenyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?

The IUPAC name of (2R)-1-[2-[4-[2-(difluoromethoxy)phenyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide (CID 175466195) is (2R)-1-[2-[4-[2-(difluoromethoxy)phenyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2R)-1-[2-[4-[2-(difluoromethoxy)phenyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?

The canonical SMILES for (2R)-1-[2-[4-[2-(difluoromethoxy)phenyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide is CNC(=O)[C@H]1CC(O)CN1C(=O)C(n1cc(-c2ccccc2OC(F)F)nn1)C(C)(C)C.

What is the InChIKey of (2R)-1-[2-[4-[2-(difluoromethoxy)phenyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?

The InChIKey is PEYADVCSKBMGTF-YAJUMTOWSA-N. The full InChI is InChI=1S/C21H27F2N5O4/c1-21(2,3)17(19(31)27-10-12(29)9-15(27)18(30)24-4)28-11-14(25-26-28)13-7-5-6-8-16(13)32-20(22)23/h5-8,11-12,15,17,20,29H,9-10H2,1-4H3,(H,24,30)/t12?,15-,17?/m1/s1.

What are the key properties of (2R)-1-[2-[4-[2-(difluoromethoxy)phenyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?

(2R)-1-[2-[4-[2-(difluoromethoxy)phenyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide has a molecular weight of 451.47 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[2-[4-[2-(difluoromethoxy)phenyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 175466195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).