[1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[3-(3-fluoro-4-formylanilino)-3-oxopropyl]-2-phenylphenyl]carbamate

C30H33FIN3O4 — CID 141283684

About [1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[3-(3-fluoro-4-formylanilino)-3-oxopropyl]-2-phenylphenyl]carbamate

[1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[3-(3-fluoro-4-formylanilino)-3-oxopropyl]-2-phenylphenyl]carbamate (PubChem CID 141283684) has the molecular formula C30H33FIN3O4 and a molecular weight of 645.51 g/mol. Its IUPAC name is [1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[3-(3-fluoro-4-formylanilino)-3-oxopropyl]-2-phenylphenyl]carbamate.

Molecular Properties

• Compound Name: [1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[3-(3-fluoro-4-formylanilino)-3-oxopropyl]-2-phenylphenyl]carbamate
• PubChem CID: 141283684
• Molecular Formula: C30H33FIN3O4
• Molecular Weight: 645.51 g/mol
• Exact Mass: 645.15
• IUPAC Name: [1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[3-(3-fluoro-4-formylanilino)-3-oxopropyl]-2-phenylphenyl]carbamate
• SMILES: CI(C)N1CCCC(OC(=O)Nc2cc(CCC(=O)Nc3ccc(C=O)c(F)c3)ccc2-c2ccccc2)C1
• InChI: InChI=1S/C30H33FIN3O4/c1-32(2)35-16-6-9-25(19-35)39-30(38)34-28-17-21(10-14-26(28)22-7-4-3-5-8-22)11-15-29(37)33-24-13-12-23(20-36)27(31)18-24/h3-5,7-8,10,12-14,17-18,20,25H,6,9,11,15-16,19H2,1-2H3,(H,33,37)(H,34,38)
• InChIKey: VZOAHVHHMPZGKI-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.51
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[3-(3-fluoro-4-formylanilino)-3-oxopropyl]-2-phenylphenyl]carbamate?

The IUPAC name of [1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[3-(3-fluoro-4-formylanilino)-3-oxopropyl]-2-phenylphenyl]carbamate (CID 141283684) is [1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[3-(3-fluoro-4-formylanilino)-3-oxopropyl]-2-phenylphenyl]carbamate.

What is the SMILES notation for [1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[3-(3-fluoro-4-formylanilino)-3-oxopropyl]-2-phenylphenyl]carbamate?

The canonical SMILES for [1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[3-(3-fluoro-4-formylanilino)-3-oxopropyl]-2-phenylphenyl]carbamate is CI(C)N1CCCC(OC(=O)Nc2cc(CCC(=O)Nc3ccc(C=O)c(F)c3)ccc2-c2ccccc2)C1.

What is the InChIKey of [1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[3-(3-fluoro-4-formylanilino)-3-oxopropyl]-2-phenylphenyl]carbamate?

The InChIKey is VZOAHVHHMPZGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FIN3O4/c1-32(2)35-16-6-9-25(19-35)39-30(38)34-28-17-21(10-14-26(28)22-7-4-3-5-8-22)11-15-29(37)33-24-13-12-23(20-36)27(31)18-24/h3-5,7-8,10,12-14,17-18,20,25H,6,9,11,15-16,19H2,1-2H3,(H,33,37)(H,34,38).

What are the key properties of [1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[3-(3-fluoro-4-formylanilino)-3-oxopropyl]-2-phenylphenyl]carbamate?

[1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[3-(3-fluoro-4-formylanilino)-3-oxopropyl]-2-phenylphenyl]carbamate has a molecular weight of 645.51 g/mol, XLogP of 6.57, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[3-(3-fluoro-4-formylanilino)-3-oxopropyl]-2-phenylphenyl]carbamate is sourced from PubChem (CID 141283684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).