[4-[1-[2-(1-benzyl-6-cyano-2-methylindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3-methoxyphenyl] butanoate

C36H38F3N3O5 — CID 91590568

About [4-[1-[2-(1-benzyl-6-cyano-2-methylindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3-methoxyphenyl] butanoate

[4-[1-[2-(1-benzyl-6-cyano-2-methylindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3-methoxyphenyl] butanoate (PubChem CID 91590568) has the molecular formula C36H38F3N3O5 and a molecular weight of 649.71 g/mol. Its IUPAC name is [4-[1-[2-(1-benzyl-6-cyano-2-methylindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3-methoxyphenyl] butanoate.

Molecular Properties

• Compound Name: [4-[1-[2-(1-benzyl-6-cyano-2-methylindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3-methoxyphenyl] butanoate
• PubChem CID: 91590568
• Molecular Formula: C36H38F3N3O5
• Molecular Weight: 649.71 g/mol
• Exact Mass: 649.28
• IUPAC Name: [4-[1-[2-(1-benzyl-6-cyano-2-methylindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3-methoxyphenyl] butanoate
• SMILES: CCCC(=O)Oc1ccc(OC2CCN(CC(O)(c3c(C)n(Cc4ccccc4)c4cc(C#N)ccc34)C(F)(F)F)CC2)c(OC)c1
• InChI: InChI=1S/C36H38F3N3O5/c1-4-8-33(43)47-28-12-14-31(32(20-28)45-3)46-27-15-17-41(18-16-27)23-35(44,36(37,38)39)34-24(2)42(22-25-9-6-5-7-10-25)30-19-26(21-40)11-13-29(30)34/h5-7,9-14,19-20,27,44H,4,8,15-18,22-23H2,1-3H3
• InChIKey: CSLIOQKJIUXATM-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 96.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.71
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[1-[2-(1-benzyl-6-cyano-2-methylindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3-methoxyphenyl] butanoate?

The IUPAC name of [4-[1-[2-(1-benzyl-6-cyano-2-methylindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3-methoxyphenyl] butanoate (CID 91590568) is [4-[1-[2-(1-benzyl-6-cyano-2-methylindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3-methoxyphenyl] butanoate.

What is the SMILES notation for [4-[1-[2-(1-benzyl-6-cyano-2-methylindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3-methoxyphenyl] butanoate?

The canonical SMILES for [4-[1-[2-(1-benzyl-6-cyano-2-methylindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3-methoxyphenyl] butanoate is CCCC(=O)Oc1ccc(OC2CCN(CC(O)(c3c(C)n(Cc4ccccc4)c4cc(C#N)ccc34)C(F)(F)F)CC2)c(OC)c1.

What is the InChIKey of [4-[1-[2-(1-benzyl-6-cyano-2-methylindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3-methoxyphenyl] butanoate?

The InChIKey is CSLIOQKJIUXATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38F3N3O5/c1-4-8-33(43)47-28-12-14-31(32(20-28)45-3)46-27-15-17-41(18-16-27)23-35(44,36(37,38)39)34-24(2)42(22-25-9-6-5-7-10-25)30-19-26(21-40)11-13-29(30)34/h5-7,9-14,19-20,27,44H,4,8,15-18,22-23H2,1-3H3.

What are the key properties of [4-[1-[2-(1-benzyl-6-cyano-2-methylindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3-methoxyphenyl] butanoate?

[4-[1-[2-(1-benzyl-6-cyano-2-methylindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3-methoxyphenyl] butanoate has a molecular weight of 649.71 g/mol, XLogP of 6.88, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-[2-(1-benzyl-6-cyano-2-methylindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3-methoxyphenyl] butanoate is sourced from PubChem (CID 91590568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).