1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4R)-1-(2,6-dioxopiperidine-4-carbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea

C28H27F7N4O4 — CID 86655688

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4R)-1-(2,6-dioxopiperidine-4-carbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4R)-1-(2,6-dioxopiperidine-4-carbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea (PubChem CID 86655688) has the molecular formula C28H27F7N4O4 and a molecular weight of 616.53 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4R)-1-(2,6-dioxopiperidine-4-carbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea.

Molecular Properties

• Compound Name: 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4R)-1-(2,6-dioxopiperidine-4-carbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea
• PubChem CID: 86655688
• Molecular Formula: C28H27F7N4O4
• Molecular Weight: 616.53 g/mol
• Exact Mass: 616.19
• IUPAC Name: 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4R)-1-(2,6-dioxopiperidine-4-carbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea
• SMILES: CN(C(=O)N(C)[C@@H]1CCN(C(=O)C2CC(=O)NC(=O)C2)C[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C28H27F7N4O4/c1-37(20-12-17(27(30,31)32)11-18(13-20)28(33,34)35)26(43)38(2)22-7-8-39(14-21(22)15-3-5-19(29)6-4-15)25(42)16-9-23(40)36-24(41)10-16/h3-6,11-13,16,21-22H,7-10,14H2,1-2H3,(H,36,40,41)/t21-,22+/m0/s1
• InChIKey: KJWUIBCRFDQAID-FCHUYYIVSA-N
• XLogP: 4.79
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.53
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4R)-1-(2,6-dioxopiperidine-4-carbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea?

The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4R)-1-(2,6-dioxopiperidine-4-carbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea (CID 86655688) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4R)-1-(2,6-dioxopiperidine-4-carbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea.

What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4R)-1-(2,6-dioxopiperidine-4-carbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea?

The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4R)-1-(2,6-dioxopiperidine-4-carbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea is CN(C(=O)N(C)[C@@H]1CCN(C(=O)C2CC(=O)NC(=O)C2)C[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4R)-1-(2,6-dioxopiperidine-4-carbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea?

The InChIKey is KJWUIBCRFDQAID-FCHUYYIVSA-N. The full InChI is InChI=1S/C28H27F7N4O4/c1-37(20-12-17(27(30,31)32)11-18(13-20)28(33,34)35)26(43)38(2)22-7-8-39(14-21(22)15-3-5-19(29)6-4-15)25(42)16-9-23(40)36-24(41)10-16/h3-6,11-13,16,21-22H,7-10,14H2,1-2H3,(H,36,40,41)/t21-,22+/m0/s1.

What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4R)-1-(2,6-dioxopiperidine-4-carbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea?

1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4R)-1-(2,6-dioxopiperidine-4-carbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea has a molecular weight of 616.53 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4R)-1-(2,6-dioxopiperidine-4-carbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea is sourced from PubChem (CID 86655688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).