(3S)-6-methoxy-5-phenylmethoxy-2-[2-phenyl-2-(2,2,2-trifluoroethoxy)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C28H26F3NO6 — CID 146505648

About (3S)-6-methoxy-5-phenylmethoxy-2-[2-phenyl-2-(2,2,2-trifluoroethoxy)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-6-methoxy-5-phenylmethoxy-2-[2-phenyl-2-(2,2,2-trifluoroethoxy)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 146505648) has the molecular formula C28H26F3NO6 and a molecular weight of 529.51 g/mol. Its IUPAC name is (3S)-6-methoxy-5-phenylmethoxy-2-[2-phenyl-2-(2,2,2-trifluoroethoxy)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-6-methoxy-5-phenylmethoxy-2-[2-phenyl-2-(2,2,2-trifluoroethoxy)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• PubChem CID: 146505648
• Molecular Formula: C28H26F3NO6
• Molecular Weight: 529.51 g/mol
• Exact Mass: 529.17
• IUPAC Name: (3S)-6-methoxy-5-phenylmethoxy-2-[2-phenyl-2-(2,2,2-trifluoroethoxy)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• SMILES: COc1ccc2c(c1OCc1ccccc1)C[C@@H](C(=O)O)N(C(=O)C(OCC(F)(F)F)c1ccccc1)C2
• InChI: InChI=1S/C28H26F3NO6/c1-36-23-13-12-20-15-32(26(33)24(38-17-28(29,30)31)19-10-6-3-7-11-19)22(27(34)35)14-21(20)25(23)37-16-18-8-4-2-5-9-18/h2-13,22,24H,14-17H2,1H3,(H,34,35)/t22-,24?/m0/s1
• InChIKey: KINZEPUIBKETNH-OWJIYDKWSA-N
• XLogP: 4.93
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.51
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-6-methoxy-5-phenylmethoxy-2-[2-phenyl-2-(2,2,2-trifluoroethoxy)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The IUPAC name of (3S)-6-methoxy-5-phenylmethoxy-2-[2-phenyl-2-(2,2,2-trifluoroethoxy)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 146505648) is (3S)-6-methoxy-5-phenylmethoxy-2-[2-phenyl-2-(2,2,2-trifluoroethoxy)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

What is the SMILES notation for (3S)-6-methoxy-5-phenylmethoxy-2-[2-phenyl-2-(2,2,2-trifluoroethoxy)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The canonical SMILES for (3S)-6-methoxy-5-phenylmethoxy-2-[2-phenyl-2-(2,2,2-trifluoroethoxy)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is COc1ccc2c(c1OCc1ccccc1)C[C@@H](C(=O)O)N(C(=O)C(OCC(F)(F)F)c1ccccc1)C2.

What is the InChIKey of (3S)-6-methoxy-5-phenylmethoxy-2-[2-phenyl-2-(2,2,2-trifluoroethoxy)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The InChIKey is KINZEPUIBKETNH-OWJIYDKWSA-N. The full InChI is InChI=1S/C28H26F3NO6/c1-36-23-13-12-20-15-32(26(33)24(38-17-28(29,30)31)19-10-6-3-7-11-19)22(27(34)35)14-21(20)25(23)37-16-18-8-4-2-5-9-18/h2-13,22,24H,14-17H2,1H3,(H,34,35)/t22-,24?/m0/s1.

What are the key properties of (3S)-6-methoxy-5-phenylmethoxy-2-[2-phenyl-2-(2,2,2-trifluoroethoxy)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

(3S)-6-methoxy-5-phenylmethoxy-2-[2-phenyl-2-(2,2,2-trifluoroethoxy)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 529.51 g/mol, XLogP of 4.93, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-6-methoxy-5-phenylmethoxy-2-[2-phenyl-2-(2,2,2-trifluoroethoxy)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 146505648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).