(2S)-3,3,3-trifluoro-1-[(3S)-3-(3-fluoropropoxymethyl)-4-isoquinolin-1-ylpiperazin-1-yl]-2-methoxy-2-phenylpropan-1-one

C27H29F4N3O3 — CID 25101094

About (2S)-3,3,3-trifluoro-1-[(3S)-3-(3-fluoropropoxymethyl)-4-isoquinolin-1-ylpiperazin-1-yl]-2-methoxy-2-phenylpropan-1-one

(2S)-3,3,3-trifluoro-1-[(3S)-3-(3-fluoropropoxymethyl)-4-isoquinolin-1-ylpiperazin-1-yl]-2-methoxy-2-phenylpropan-1-one (PubChem CID 25101094) has the molecular formula C27H29F4N3O3 and a molecular weight of 519.54 g/mol. Its IUPAC name is (2S)-3,3,3-trifluoro-1-[(3S)-3-(3-fluoropropoxymethyl)-4-isoquinolin-1-ylpiperazin-1-yl]-2-methoxy-2-phenylpropan-1-one.

Molecular Properties

• Compound Name: (2S)-3,3,3-trifluoro-1-[(3S)-3-(3-fluoropropoxymethyl)-4-isoquinolin-1-ylpiperazin-1-yl]-2-methoxy-2-phenylpropan-1-one
• PubChem CID: 25101094
• Molecular Formula: C27H29F4N3O3
• Molecular Weight: 519.54 g/mol
• Exact Mass: 519.21
• IUPAC Name: (2S)-3,3,3-trifluoro-1-[(3S)-3-(3-fluoropropoxymethyl)-4-isoquinolin-1-ylpiperazin-1-yl]-2-methoxy-2-phenylpropan-1-one
• SMILES: CO[C@](C(=O)N1CCN(c2nccc3ccccc23)[C@H](COCCCF)C1)(c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C27H29F4N3O3/c1-36-26(27(29,30)31,21-9-3-2-4-10-21)25(35)33-15-16-34(22(18-33)19-37-17-7-13-28)24-23-11-6-5-8-20(23)12-14-32-24/h2-6,8-12,14,22H,7,13,15-19H2,1H3/t22-,26-/m0/s1
• InChIKey: SUPPAVLIFLCTQV-NVQXNPDNSA-N
• XLogP: 4.73
• TPSA: 54.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.54
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3,3-trifluoro-1-[(3S)-3-(3-fluoropropoxymethyl)-4-isoquinolin-1-ylpiperazin-1-yl]-2-methoxy-2-phenylpropan-1-one?

The IUPAC name of (2S)-3,3,3-trifluoro-1-[(3S)-3-(3-fluoropropoxymethyl)-4-isoquinolin-1-ylpiperazin-1-yl]-2-methoxy-2-phenylpropan-1-one (CID 25101094) is (2S)-3,3,3-trifluoro-1-[(3S)-3-(3-fluoropropoxymethyl)-4-isoquinolin-1-ylpiperazin-1-yl]-2-methoxy-2-phenylpropan-1-one.

What is the SMILES notation for (2S)-3,3,3-trifluoro-1-[(3S)-3-(3-fluoropropoxymethyl)-4-isoquinolin-1-ylpiperazin-1-yl]-2-methoxy-2-phenylpropan-1-one?

The canonical SMILES for (2S)-3,3,3-trifluoro-1-[(3S)-3-(3-fluoropropoxymethyl)-4-isoquinolin-1-ylpiperazin-1-yl]-2-methoxy-2-phenylpropan-1-one is CO[C@](C(=O)N1CCN(c2nccc3ccccc23)[C@H](COCCCF)C1)(c1ccccc1)C(F)(F)F.

What is the InChIKey of (2S)-3,3,3-trifluoro-1-[(3S)-3-(3-fluoropropoxymethyl)-4-isoquinolin-1-ylpiperazin-1-yl]-2-methoxy-2-phenylpropan-1-one?

The InChIKey is SUPPAVLIFLCTQV-NVQXNPDNSA-N. The full InChI is InChI=1S/C27H29F4N3O3/c1-36-26(27(29,30)31,21-9-3-2-4-10-21)25(35)33-15-16-34(22(18-33)19-37-17-7-13-28)24-23-11-6-5-8-20(23)12-14-32-24/h2-6,8-12,14,22H,7,13,15-19H2,1H3/t22-,26-/m0/s1.

What are the key properties of (2S)-3,3,3-trifluoro-1-[(3S)-3-(3-fluoropropoxymethyl)-4-isoquinolin-1-ylpiperazin-1-yl]-2-methoxy-2-phenylpropan-1-one?

(2S)-3,3,3-trifluoro-1-[(3S)-3-(3-fluoropropoxymethyl)-4-isoquinolin-1-ylpiperazin-1-yl]-2-methoxy-2-phenylpropan-1-one has a molecular weight of 519.54 g/mol, XLogP of 4.73, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3,3,3-trifluoro-1-[(3S)-3-(3-fluoropropoxymethyl)-4-isoquinolin-1-ylpiperazin-1-yl]-2-methoxy-2-phenylpropan-1-one is sourced from PubChem (CID 25101094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).