[(3R,4R)-1-(1,3-benzodioxole-5-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

C29H25F3N2O4 — CID 93156533

About [(3R,4R)-1-(1,3-benzodioxole-5-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

[(3R,4R)-1-(1,3-benzodioxole-5-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 93156533) has the molecular formula C29H25F3N2O4 and a molecular weight of 522.52 g/mol. Its IUPAC name is [(3R,4R)-1-(1,3-benzodioxole-5-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

• Compound Name: [(3R,4R)-1-(1,3-benzodioxole-5-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
• PubChem CID: 93156533
• Molecular Formula: C29H25F3N2O4
• Molecular Weight: 522.52 g/mol
• Exact Mass: 522.18
• IUPAC Name: [(3R,4R)-1-(1,3-benzodioxole-5-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
• SMILES: O=C(c1ccc2c(c1)OCO2)N1C[C@H](C(=O)N2CCc3ccccc3C2)[C@H](c2cccc(C(F)(F)F)c2)C1
• InChI: InChI=1S/C29H25F3N2O4/c30-29(31,32)22-7-3-6-19(12-22)23-15-34(27(35)20-8-9-25-26(13-20)38-17-37-25)16-24(23)28(36)33-11-10-18-4-1-2-5-21(18)14-33/h1-9,12-13,23-24H,10-11,14-17H2/t23-,24-/m0/s1
• InChIKey: OIKUGGXGEMBGFO-ZEQRLZLVSA-N
• XLogP: 4.87
• TPSA: 59.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.52
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-(1,3-benzodioxole-5-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?

The IUPAC name of [(3R,4R)-1-(1,3-benzodioxole-5-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 93156533) is [(3R,4R)-1-(1,3-benzodioxole-5-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

What is the SMILES notation for [(3R,4R)-1-(1,3-benzodioxole-5-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?

The canonical SMILES for [(3R,4R)-1-(1,3-benzodioxole-5-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is O=C(c1ccc2c(c1)OCO2)N1C[C@H](C(=O)N2CCc3ccccc3C2)[C@H](c2cccc(C(F)(F)F)c2)C1.

What is the InChIKey of [(3R,4R)-1-(1,3-benzodioxole-5-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?

The InChIKey is OIKUGGXGEMBGFO-ZEQRLZLVSA-N. The full InChI is InChI=1S/C29H25F3N2O4/c30-29(31,32)22-7-3-6-19(12-22)23-15-34(27(35)20-8-9-25-26(13-20)38-17-37-25)16-24(23)28(36)33-11-10-18-4-1-2-5-21(18)14-33/h1-9,12-13,23-24H,10-11,14-17H2/t23-,24-/m0/s1.

What are the key properties of [(3R,4R)-1-(1,3-benzodioxole-5-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?

[(3R,4R)-1-(1,3-benzodioxole-5-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 522.52 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R)-1-(1,3-benzodioxole-5-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 93156533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).