(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C44H47F3N4O2 — CID 59808313

About (E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 59808313) has the molecular formula C44H47F3N4O2 and a molecular weight of 720.88 g/mol. Its IUPAC name is (E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 59808313
• Molecular Formula: C44H47F3N4O2
• Molecular Weight: 720.88 g/mol
• Exact Mass: 720.37
• IUPAC Name: (E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: CCCCCc1ccc(CN(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCN(Cc3ccccc3)CC2)cc1
• InChI: InChI=1S/C44H47F3N4O2/c1-2-3-5-10-33-15-17-36(18-16-33)32-51(42(52)24-21-34-19-22-38(23-20-34)44(45,46)47)41(29-37-30-48-40-14-9-8-13-39(37)40)43(53)50-27-25-49(26-28-50)31-35-11-6-4-7-12-35/h4,6-9,11-24,30,41,48H,2-3,5,10,25-29,31-32H2,1H3/b24-21+/t41-/m0/s1
• InChIKey: WEZCGHGFUPKTGJ-WSKTXXLOSA-N
• XLogP: 8.92
• TPSA: 59.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.88
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The IUPAC name of (E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 59808313) is (E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is CCCCCc1ccc(CN(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCN(Cc3ccccc3)CC2)cc1.

What is the InChIKey of (E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The InChIKey is WEZCGHGFUPKTGJ-WSKTXXLOSA-N. The full InChI is InChI=1S/C44H47F3N4O2/c1-2-3-5-10-33-15-17-36(18-16-33)32-51(42(52)24-21-34-19-22-38(23-20-34)44(45,46)47)41(29-37-30-48-40-14-9-8-13-39(37)40)43(53)50-27-25-49(26-28-50)31-35-11-6-4-7-12-35/h4,6-9,11-24,30,41,48H,2-3,5,10,25-29,31-32H2,1H3/b24-21+/t41-/m0/s1.

What are the key properties of (E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 720.88 g/mol, XLogP of 8.92, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 59808313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).