(E)-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-3-phenylprop-2-enamide

C34H42FN3O2 — CID 6272789

About (E)-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-3-phenylprop-2-enamide

(E)-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-3-phenylprop-2-enamide (PubChem CID 6272789) has the molecular formula C34H42FN3O2 and a molecular weight of 543.73 g/mol. Its IUPAC name is (E)-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-3-phenylprop-2-enamide
• PubChem CID: 6272789
• Molecular Formula: C34H42FN3O2
• Molecular Weight: 543.73 g/mol
• Exact Mass: 543.33
• IUPAC Name: (E)-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-3-phenylprop-2-enamide
• SMILES: CC(C)CCN(CC(=O)N(Cc1cccn1Cc1ccc(F)cc1)C1CCCCC1)C(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C34H42FN3O2/c1-27(2)21-23-37(33(39)20-17-28-10-5-3-6-11-28)26-34(40)38(31-12-7-4-8-13-31)25-32-14-9-22-36(32)24-29-15-18-30(35)19-16-29/h3,5-6,9-11,14-20,22,27,31H,4,7-8,12-13,21,23-26H2,1-2H3/b20-17+
• InChIKey: XMMMCTVHOIADDX-LVZFUZTISA-N
• XLogP: 6.92
• TPSA: 45.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.73
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	0
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 (E)-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-3-phenylprop-2-enamide?

The IUPAC name of (E)-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-3-phenylprop-2-enamide (CID 6272789) is (E)-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-3-phenylprop-2-enamide.

What is the SMILES notation for (E)-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-3-phenylprop-2-enamide?

The canonical SMILES for (E)-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-3-phenylprop-2-enamide is CC(C)CCN(CC(=O)N(Cc1cccn1Cc1ccc(F)cc1)C1CCCCC1)C(=O)/C=C/c1ccccc1.

What is the InChIKey of (E)-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-3-phenylprop-2-enamide?

The InChIKey is XMMMCTVHOIADDX-LVZFUZTISA-N. The full InChI is InChI=1S/C34H42FN3O2/c1-27(2)21-23-37(33(39)20-17-28-10-5-3-6-11-28)26-34(40)38(31-12-7-4-8-13-31)25-32-14-9-22-36(32)24-29-15-18-30(35)19-16-29/h3,5-6,9-11,14-20,22,27,31H,4,7-8,12-13,21,23-26H2,1-2H3/b20-17+.

What are the key properties of (E)-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-3-phenylprop-2-enamide?

(E)-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-3-phenylprop-2-enamide has a molecular weight of 543.73 g/mol, XLogP of 6.92, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-3-phenylprop-2-enamide is sourced from PubChem (CID 6272789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).