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

C31H36FN3O2 — CID 6310722

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

(E)-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethyl-3-phenylprop-2-enamide (PubChem CID 6310722) has the molecular formula C31H36FN3O2 and a molecular weight of 501.65 g/mol. Its IUPAC name is (E)-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethyl-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethyl-3-phenylprop-2-enamide
• PubChem CID: 6310722
• Molecular Formula: C31H36FN3O2
• Molecular Weight: 501.65 g/mol
• Exact Mass: 501.28
• IUPAC Name: (E)-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethyl-3-phenylprop-2-enamide
• SMILES: CCN(CC(=O)N(Cc1cccn1Cc1ccc(F)cc1)C1CCCCC1)C(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C31H36FN3O2/c1-2-33(30(36)20-17-25-10-5-3-6-11-25)24-31(37)35(28-12-7-4-8-13-28)23-29-14-9-21-34(29)22-26-15-18-27(32)19-16-26/h3,5-6,9-11,14-21,28H,2,4,7-8,12-13,22-24H2,1H3/b20-17+
• InChIKey: LXNAKBIIZWWYRG-LVZFUZTISA-N
• XLogP: 5.90
• TPSA: 45.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.65
LogP ≤ 5	5.90
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-ethyl-3-phenylprop-2-enamide?

The IUPAC name of (E)-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethyl-3-phenylprop-2-enamide (CID 6310722) is (E)-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethyl-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-ethyl-3-phenylprop-2-enamide?

The canonical SMILES for (E)-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethyl-3-phenylprop-2-enamide is 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-ethyl-3-phenylprop-2-enamide?

The InChIKey is LXNAKBIIZWWYRG-LVZFUZTISA-N. The full InChI is InChI=1S/C31H36FN3O2/c1-2-33(30(36)20-17-25-10-5-3-6-11-25)24-31(37)35(28-12-7-4-8-13-28)23-29-14-9-21-34(29)22-26-15-18-27(32)19-16-26/h3,5-6,9-11,14-21,28H,2,4,7-8,12-13,22-24H2,1H3/b20-17+.

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

(E)-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethyl-3-phenylprop-2-enamide has a molecular weight of 501.65 g/mol, XLogP of 5.90, 10 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-ethyl-3-phenylprop-2-enamide is sourced from PubChem (CID 6310722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).