1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-bis(4-fluorophenyl)pentyl]-3-(3-hydroxypropyl)urea

C32H38ClF2N3O3 — CID 70102195

About 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-bis(4-fluorophenyl)pentyl]-3-(3-hydroxypropyl)urea

1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-bis(4-fluorophenyl)pentyl]-3-(3-hydroxypropyl)urea (PubChem CID 70102195) has the molecular formula C32H38ClF2N3O3 and a molecular weight of 586.12 g/mol. Its IUPAC name is 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-bis(4-fluorophenyl)pentyl]-3-(3-hydroxypropyl)urea.

Molecular Properties

• Compound Name: 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-bis(4-fluorophenyl)pentyl]-3-(3-hydroxypropyl)urea
• PubChem CID: 70102195
• Molecular Formula: C32H38ClF2N3O3
• Molecular Weight: 586.12 g/mol
• Exact Mass: 585.26
• IUPAC Name: 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-bis(4-fluorophenyl)pentyl]-3-(3-hydroxypropyl)urea
• SMILES: O=C(NCCCO)NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccc(F)cc1)c1ccc(F)cc1
• InChI: InChI=1S/C32H38ClF2N3O3/c33-27-9-3-26(4-10-27)32(41)16-20-38(21-17-32)19-1-15-31(24-5-11-28(34)12-6-24,25-7-13-29(35)14-8-25)23-37-30(40)36-18-2-22-39/h3-14,39,41H,1-2,15-23H2,(H2,36,37,40)
• InChIKey: SJBKVVIDJXJIIC-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 84.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.12
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-bis(4-fluorophenyl)pentyl]-3-(3-hydroxypropyl)urea?

The IUPAC name of 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-bis(4-fluorophenyl)pentyl]-3-(3-hydroxypropyl)urea (CID 70102195) is 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-bis(4-fluorophenyl)pentyl]-3-(3-hydroxypropyl)urea.

What is the SMILES notation for 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-bis(4-fluorophenyl)pentyl]-3-(3-hydroxypropyl)urea?

The canonical SMILES for 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-bis(4-fluorophenyl)pentyl]-3-(3-hydroxypropyl)urea is O=C(NCCCO)NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccc(F)cc1)c1ccc(F)cc1.

What is the InChIKey of 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-bis(4-fluorophenyl)pentyl]-3-(3-hydroxypropyl)urea?

The InChIKey is SJBKVVIDJXJIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClF2N3O3/c33-27-9-3-26(4-10-27)32(41)16-20-38(21-17-32)19-1-15-31(24-5-11-28(34)12-6-24,25-7-13-29(35)14-8-25)23-37-30(40)36-18-2-22-39/h3-14,39,41H,1-2,15-23H2,(H2,36,37,40).

What are the key properties of 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-bis(4-fluorophenyl)pentyl]-3-(3-hydroxypropyl)urea?

1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-bis(4-fluorophenyl)pentyl]-3-(3-hydroxypropyl)urea has a molecular weight of 586.12 g/mol, XLogP of 5.35, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-bis(4-fluorophenyl)pentyl]-3-(3-hydroxypropyl)urea is sourced from PubChem (CID 70102195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).