(3R)-1-(1,3-benzodioxol-5-yl)-5-oxo-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxamide

C21H19F3N2O4 — CID 31884105

About (3R)-1-(1,3-benzodioxol-5-yl)-5-oxo-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxamide

(3R)-1-(1,3-benzodioxol-5-yl)-5-oxo-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxamide (PubChem CID 31884105) has the molecular formula C21H19F3N2O4 and a molecular weight of 420.39 g/mol. Its IUPAC name is (3R)-1-(1,3-benzodioxol-5-yl)-5-oxo-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-1-(1,3-benzodioxol-5-yl)-5-oxo-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxamide
• PubChem CID: 31884105
• Molecular Formula: C21H19F3N2O4
• Molecular Weight: 420.39 g/mol
• Exact Mass: 420.13
• IUPAC Name: (3R)-1-(1,3-benzodioxol-5-yl)-5-oxo-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxamide
• SMILES: O=C(NCCc1ccc(C(F)(F)F)cc1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1
• InChI: InChI=1S/C21H19F3N2O4/c22-21(23,24)15-3-1-13(2-4-15)7-8-25-20(28)14-9-19(27)26(11-14)16-5-6-17-18(10-16)30-12-29-17/h1-6,10,14H,7-9,11-12H2,(H,25,28)/t14-/m1/s1
• InChIKey: DRIZUHWMCHHCEU-CQSZACIVSA-N
• XLogP: 3.15
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.39
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(1,3-benzodioxol-5-yl)-5-oxo-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxamide?

The IUPAC name of (3R)-1-(1,3-benzodioxol-5-yl)-5-oxo-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxamide (CID 31884105) is (3R)-1-(1,3-benzodioxol-5-yl)-5-oxo-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxamide.

What is the SMILES notation for (3R)-1-(1,3-benzodioxol-5-yl)-5-oxo-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxamide?

The canonical SMILES for (3R)-1-(1,3-benzodioxol-5-yl)-5-oxo-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxamide is O=C(NCCc1ccc(C(F)(F)F)cc1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1.

What is the InChIKey of (3R)-1-(1,3-benzodioxol-5-yl)-5-oxo-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxamide?

The InChIKey is DRIZUHWMCHHCEU-CQSZACIVSA-N. The full InChI is InChI=1S/C21H19F3N2O4/c22-21(23,24)15-3-1-13(2-4-15)7-8-25-20(28)14-9-19(27)26(11-14)16-5-6-17-18(10-16)30-12-29-17/h1-6,10,14H,7-9,11-12H2,(H,25,28)/t14-/m1/s1.

What are the key properties of (3R)-1-(1,3-benzodioxol-5-yl)-5-oxo-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxamide?

(3R)-1-(1,3-benzodioxol-5-yl)-5-oxo-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxamide has a molecular weight of 420.39 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-(1,3-benzodioxol-5-yl)-5-oxo-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 31884105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).