2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]acetamide

C31H35F3N4O2 — CID 57343816

About 2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]acetamide

2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]acetamide (PubChem CID 57343816) has the molecular formula C31H35F3N4O2 and a molecular weight of 552.64 g/mol. Its IUPAC name is 2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]acetamide.

Molecular Properties

• Compound Name: 2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]acetamide
• PubChem CID: 57343816
• Molecular Formula: C31H35F3N4O2
• Molecular Weight: 552.64 g/mol
• Exact Mass: 552.27
• IUPAC Name: 2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]acetamide
• SMILES: NC(=O)C(NC1CCC(c2c[nH]c3ccccc23)CC1)C1CCN(C(=O)/C=C/c2cccc(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C31H35F3N4O2/c32-31(33,34)23-5-3-4-20(18-23)8-13-28(39)38-16-14-22(15-17-38)29(30(35)40)37-24-11-9-21(10-12-24)26-19-36-27-7-2-1-6-25(26)27/h1-8,13,18-19,21-22,24,29,36-37H,9-12,14-17H2,(H2,35,40)/b13-8+
• InChIKey: WTOWTZMLDHRNCU-MDWZMJQESA-N
• XLogP: 5.61
• TPSA: 91.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.64
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]acetamide?

The IUPAC name of 2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]acetamide (CID 57343816) is 2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]acetamide.

What is the SMILES notation for 2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]acetamide?

The canonical SMILES for 2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]acetamide is NC(=O)C(NC1CCC(c2c[nH]c3ccccc23)CC1)C1CCN(C(=O)/C=C/c2cccc(C(F)(F)F)c2)CC1.

What is the InChIKey of 2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]acetamide?

The InChIKey is WTOWTZMLDHRNCU-MDWZMJQESA-N. The full InChI is InChI=1S/C31H35F3N4O2/c32-31(33,34)23-5-3-4-20(18-23)8-13-28(39)38-16-14-22(15-17-38)29(30(35)40)37-24-11-9-21(10-12-24)26-19-36-27-7-2-1-6-25(26)27/h1-8,13,18-19,21-22,24,29,36-37H,9-12,14-17H2,(H2,35,40)/b13-8+.

What are the key properties of 2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]acetamide?

2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]acetamide has a molecular weight of 552.64 g/mol, XLogP of 5.61, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 57343816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).