(2,2,2-trifluoroacetyl) (3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-(4-pyrrolidin-1-ylphenyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoate

C37H41F3N2O5 — CID 146314328

About (2,2,2-trifluoroacetyl) (3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-(4-pyrrolidin-1-ylphenyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoate

(2,2,2-trifluoroacetyl) (3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-(4-pyrrolidin-1-ylphenyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoate (PubChem CID 146314328) has the molecular formula C37H41F3N2O5 and a molecular weight of 650.74 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) (3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-(4-pyrrolidin-1-ylphenyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) (3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-(4-pyrrolidin-1-ylphenyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoate
• PubChem CID: 146314328
• Molecular Formula: C37H41F3N2O5
• Molecular Weight: 650.74 g/mol
• Exact Mass: 650.30
• IUPAC Name: (2,2,2-trifluoroacetyl) (3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-(4-pyrrolidin-1-ylphenyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoate
• SMILES: COc1ccc(-c2ccc(N3CCCC3)cc2)c(N2CCC(COc3cccc([C@@H](CC(=O)OC(=O)C(F)(F)F)C4CC4)c3)CC2)c1
• InChI: InChI=1S/C37H41F3N2O5/c1-45-30-13-14-32(26-9-11-29(12-10-26)41-17-2-3-18-41)34(22-30)42-19-15-25(16-20-42)24-46-31-6-4-5-28(21-31)33(27-7-8-27)23-35(43)47-36(44)37(38,39)40/h4-6,9-14,21-22,25,27,33H,2-3,7-8,15-20,23-24H2,1H3/t33-/m0/s1
• InChIKey: NCHSZTGMRPWKPX-XIFFEERXSA-N
• XLogP: 7.77
• TPSA: 68.31 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.74
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) (3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-(4-pyrrolidin-1-ylphenyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoate?

The IUPAC name of (2,2,2-trifluoroacetyl) (3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-(4-pyrrolidin-1-ylphenyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoate (CID 146314328) is (2,2,2-trifluoroacetyl) (3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-(4-pyrrolidin-1-ylphenyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) (3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-(4-pyrrolidin-1-ylphenyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoate?

The canonical SMILES for (2,2,2-trifluoroacetyl) (3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-(4-pyrrolidin-1-ylphenyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoate is COc1ccc(-c2ccc(N3CCCC3)cc2)c(N2CCC(COc3cccc([C@@H](CC(=O)OC(=O)C(F)(F)F)C4CC4)c3)CC2)c1.

What is the InChIKey of (2,2,2-trifluoroacetyl) (3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-(4-pyrrolidin-1-ylphenyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoate?

The InChIKey is NCHSZTGMRPWKPX-XIFFEERXSA-N. The full InChI is InChI=1S/C37H41F3N2O5/c1-45-30-13-14-32(26-9-11-29(12-10-26)41-17-2-3-18-41)34(22-30)42-19-15-25(16-20-42)24-46-31-6-4-5-28(21-31)33(27-7-8-27)23-35(43)47-36(44)37(38,39)40/h4-6,9-14,21-22,25,27,33H,2-3,7-8,15-20,23-24H2,1H3/t33-/m0/s1.

What are the key properties of (2,2,2-trifluoroacetyl) (3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-(4-pyrrolidin-1-ylphenyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoate?

(2,2,2-trifluoroacetyl) (3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-(4-pyrrolidin-1-ylphenyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoate has a molecular weight of 650.74 g/mol, XLogP of 7.77, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) (3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-(4-pyrrolidin-1-ylphenyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoate is sourced from PubChem (CID 146314328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).