N-(4-fluorophenyl)-3-[(4R,5S)-5-[5-(4-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide

C27H22F2N4O2S — CID 100692797

About N-(4-fluorophenyl)-3-[(4R,5S)-5-[5-(4-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide

N-(4-fluorophenyl)-3-[(4R,5S)-5-[5-(4-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (PubChem CID 100692797) has the molecular formula C27H22F2N4O2S and a molecular weight of 504.56 g/mol. Its IUPAC name is N-(4-fluorophenyl)-3-[(4R,5S)-5-[5-(4-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

Molecular Properties

• Compound Name: N-(4-fluorophenyl)-3-[(4R,5S)-5-[5-(4-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
• PubChem CID: 100692797
• Molecular Formula: C27H22F2N4O2S
• Molecular Weight: 504.56 g/mol
• Exact Mass: 504.14
• IUPAC Name: N-(4-fluorophenyl)-3-[(4R,5S)-5-[5-(4-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
• SMILES: O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(F)cc2)o1)Nc1ccc(F)cc1
• InChI: InChI=1S/C27H22F2N4O2S/c28-18-6-4-17(5-7-18)22-12-13-23(35-22)26-25(21-3-1-2-15-30-21)32-27(36)33(26)16-14-24(34)31-20-10-8-19(29)9-11-20/h1-13,15,25-26H,14,16H2,(H,31,34)(H,32,36)/t25-,26+/m0/s1
• InChIKey: CSZLQLUZSHAFCX-IZZNHLLZSA-N
• XLogP: 5.62
• TPSA: 70.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.56
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-3-[(4R,5S)-5-[5-(4-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?

The IUPAC name of N-(4-fluorophenyl)-3-[(4R,5S)-5-[5-(4-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (CID 100692797) is N-(4-fluorophenyl)-3-[(4R,5S)-5-[5-(4-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

What is the SMILES notation for N-(4-fluorophenyl)-3-[(4R,5S)-5-[5-(4-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?

The canonical SMILES for N-(4-fluorophenyl)-3-[(4R,5S)-5-[5-(4-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(F)cc2)o1)Nc1ccc(F)cc1.

What is the InChIKey of N-(4-fluorophenyl)-3-[(4R,5S)-5-[5-(4-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?

The InChIKey is CSZLQLUZSHAFCX-IZZNHLLZSA-N. The full InChI is InChI=1S/C27H22F2N4O2S/c28-18-6-4-17(5-7-18)22-12-13-23(35-22)26-25(21-3-1-2-15-30-21)32-27(36)33(26)16-14-24(34)31-20-10-8-19(29)9-11-20/h1-13,15,25-26H,14,16H2,(H,31,34)(H,32,36)/t25-,26+/m0/s1.

What are the key properties of N-(4-fluorophenyl)-3-[(4R,5S)-5-[5-(4-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?

N-(4-fluorophenyl)-3-[(4R,5S)-5-[5-(4-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide has a molecular weight of 504.56 g/mol, XLogP of 5.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluorophenyl)-3-[(4R,5S)-5-[5-(4-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is sourced from PubChem (CID 100692797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).