[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C23H25F3N2O — CID 70975010

About [(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 70975010) has the molecular formula C23H25F3N2O and a molecular weight of 402.46 g/mol. Its IUPAC name is [(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

• Compound Name: [(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
• PubChem CID: 70975010
• Molecular Formula: C23H25F3N2O
• Molecular Weight: 402.46 g/mol
• Exact Mass: 402.19
• IUPAC Name: [(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
• SMILES: C[C@@H]1CC[C@@H](C)N1C(=O)N1CCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2C1
• InChI: InChI=1S/C23H25F3N2O/c1-15-3-4-16(2)28(15)22(29)27-12-11-18-5-6-19(13-20(18)14-27)17-7-9-21(10-8-17)23(24,25)26/h5-10,13,15-16H,3-4,11-12,14H2,1-2H3/t15-,16-/m1/s1
• InChIKey: HQJNGKJWGUSCNE-HZPDHXFCSA-N
• XLogP: 5.72
• TPSA: 23.55 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.46
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The IUPAC name of [(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 70975010) is [(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

What is the SMILES notation for [(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The canonical SMILES for [(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is C[C@@H]1CC[C@@H](C)N1C(=O)N1CCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2C1.

What is the InChIKey of [(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The InChIKey is HQJNGKJWGUSCNE-HZPDHXFCSA-N. The full InChI is InChI=1S/C23H25F3N2O/c1-15-3-4-16(2)28(15)22(29)27-12-11-18-5-6-19(13-20(18)14-27)17-7-9-21(10-8-17)23(24,25)26/h5-10,13,15-16H,3-4,11-12,14H2,1-2H3/t15-,16-/m1/s1.

What are the key properties of [(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 402.46 g/mol, XLogP of 5.72, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 70975010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).