(4R,5S)-5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-[3-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-4-pyridin-2-ylimidazolidine-2-thione

C31H29BrClFN4OS — CID 125078498

About (4R,5S)-5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-[3-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-4-pyridin-2-ylimidazolidine-2-thione

(4R,5S)-5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-[3-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 125078498) has the molecular formula C31H29BrClFN4OS and a molecular weight of 640.02 g/mol. Its IUPAC name is (4R,5S)-5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-[3-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4R,5S)-5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-[3-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 125078498
• Molecular Formula: C31H29BrClFN4OS
• Molecular Weight: 640.02 g/mol
• Exact Mass: 638.09
• IUPAC Name: (4R,5S)-5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-[3-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: C[C@@H]1C[C@H](C)CN(c2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@H]3c3ccc(-c4ccc(F)cc4Br)o3)cc2Cl)C1
• InChI: InChI=1S/C31H29BrClFN4OS/c1-18-13-19(2)17-37(16-18)26-9-7-21(15-24(26)33)38-30(29(36-31(38)40)25-5-3-4-12-35-25)28-11-10-27(39-28)22-8-6-20(34)14-23(22)32/h3-12,14-15,18-19,29-30H,13,16-17H2,1-2H3,(H,36,40)/t18-,19+,29-,30+/m0/s1
• InChIKey: ISDGHTMTDVVMEO-QIWJQHFFSA-N
• XLogP: 8.56
• TPSA: 44.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.02
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-[3-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4R,5S)-5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-[3-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-4-pyridin-2-ylimidazolidine-2-thione (CID 125078498) is (4R,5S)-5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-[3-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for (4R,5S)-5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-[3-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for (4R,5S)-5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-[3-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-4-pyridin-2-ylimidazolidine-2-thione is C[C@@H]1C[C@H](C)CN(c2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@H]3c3ccc(-c4ccc(F)cc4Br)o3)cc2Cl)C1.

What is the InChIKey of (4R,5S)-5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-[3-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is ISDGHTMTDVVMEO-QIWJQHFFSA-N. The full InChI is InChI=1S/C31H29BrClFN4OS/c1-18-13-19(2)17-37(16-18)26-9-7-21(15-24(26)33)38-30(29(36-31(38)40)25-5-3-4-12-35-25)28-11-10-27(39-28)22-8-6-20(34)14-23(22)32/h3-12,14-15,18-19,29-30H,13,16-17H2,1-2H3,(H,36,40)/t18-,19+,29-,30+/m0/s1.

What are the key properties of (4R,5S)-5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-[3-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-4-pyridin-2-ylimidazolidine-2-thione?

(4R,5S)-5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-[3-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 640.02 g/mol, XLogP of 8.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S)-5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-[3-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 125078498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).