2-[1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide

C31H34F2N4O4 — CID 67776215

About 2-[1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide

2-[1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide (PubChem CID 67776215) has the molecular formula C31H34F2N4O4 and a molecular weight of 564.63 g/mol. Its IUPAC name is 2-[1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide.

Molecular Properties

• Compound Name: 2-[1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide
• PubChem CID: 67776215
• Molecular Formula: C31H34F2N4O4
• Molecular Weight: 564.63 g/mol
• Exact Mass: 564.25
• IUPAC Name: 2-[1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide
• SMILES: NC(=O)C(NC1CCC(c2c[nH]c3ccccc23)CC1)C1CCN(C(=O)C=Cc2ccc3c(c2)OC(F)(F)O3)CC1
• InChI: InChI=1S/C31H34F2N4O4/c32-31(33)40-26-11-5-19(17-27(26)41-31)6-12-28(38)37-15-13-21(14-16-37)29(30(34)39)36-22-9-7-20(8-10-22)24-18-35-25-4-2-1-3-23(24)25/h1-6,11-12,17-18,20-22,29,35-36H,7-10,13-16H2,(H2,34,39)
• InChIKey: JXEWPDIKUVTTBA-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 109.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.63
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide?

The IUPAC name of 2-[1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide (CID 67776215) is 2-[1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide.

What is the SMILES notation for 2-[1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide?

The canonical SMILES for 2-[1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide is NC(=O)C(NC1CCC(c2c[nH]c3ccccc23)CC1)C1CCN(C(=O)C=Cc2ccc3c(c2)OC(F)(F)O3)CC1.

What is the InChIKey of 2-[1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide?

The InChIKey is JXEWPDIKUVTTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F2N4O4/c32-31(33)40-26-11-5-19(17-27(26)41-31)6-12-28(38)37-15-13-21(14-16-37)29(30(34)39)36-22-9-7-20(8-10-22)24-18-35-25-4-2-1-3-23(24)25/h1-6,11-12,17-18,20-22,29,35-36H,7-10,13-16H2,(H2,34,39).

What are the key properties of 2-[1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide?

2-[1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide has a molecular weight of 564.63 g/mol, XLogP of 4.91, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide is sourced from PubChem (CID 67776215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).