N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]formamide

C30H33F3N4O2 — CID 154193945

About N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]formamide

N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]formamide (PubChem CID 154193945) has the molecular formula C30H33F3N4O2 and a molecular weight of 538.61 g/mol. Its IUPAC name is N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]formamide.

Molecular Properties

• Compound Name: N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]formamide
• PubChem CID: 154193945
• Molecular Formula: C30H33F3N4O2
• Molecular Weight: 538.61 g/mol
• Exact Mass: 538.26
• IUPAC Name: N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]formamide
• SMILES: O=CNCC(C1CCN(C(=O)C=Cc2cc(F)c(F)c(F)c2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1
• InChI: InChI=1S/C30H33F3N4O2/c31-25-15-20(16-26(32)30(25)33)5-6-29(39)37-13-9-22(10-14-37)28(18-34-19-38)36-11-7-21(8-12-36)24-17-35-27-4-2-1-3-23(24)27/h1-6,15-17,19,21-22,28,35H,7-14,18H2,(H,34,38)
• InChIKey: OJJPLEMUHVPFEL-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 68.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.61
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]formamide?

The IUPAC name of N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]formamide (CID 154193945) is N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]formamide.

What is the SMILES notation for N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]formamide?

The canonical SMILES for N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]formamide is O=CNCC(C1CCN(C(=O)C=Cc2cc(F)c(F)c(F)c2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1.

What is the InChIKey of N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]formamide?

The InChIKey is OJJPLEMUHVPFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N4O2/c31-25-15-20(16-26(32)30(25)33)5-6-29(39)37-13-9-22(10-14-37)28(18-34-19-38)36-11-7-21(8-12-36)24-17-35-27-4-2-1-3-23(24)27/h1-6,15-17,19,21-22,28,35H,7-14,18H2,(H,34,38).

What are the key properties of N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]formamide?

N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]formamide has a molecular weight of 538.61 g/mol, XLogP of 4.83, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]formamide is sourced from PubChem (CID 154193945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).