1-[3-[5-[1-[1-(oxolane-2-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]-1-(2,2,2-trifluoroethyl)urea

C₂₉H₃₀F₃N₇O₃ — CID 67985882

About 1-[3-[5-[1-[1-(oxolane-2-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]-1-(2,2,2-trifluoroethyl)urea

1-[3-[5-[1-[1-(oxolane-2-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]-1-(2,2,2-trifluoroethyl)urea (PubChem CID 67985882) has the molecular formula C₂₉H₃₀F₃N₇O₃ and a molecular weight of 581.60 g/mol. Its IUPAC name is 1-[3-[5-[1-[1-(oxolane-2-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]-1-(2,2,2-trifluoroethyl)urea.

Molecular Properties

• Compound Name: 1-[3-[5-[1-[1-(oxolane-2-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]-1-(2,2,2-trifluoroethyl)urea
• PubChem CID: 67985882
• Molecular Formula: C₂₉H₃₀F₃N₇O₃
• Molecular Weight: 581.60 g/mol
• Exact Mass: 581.24
• IUPAC Name: 1-[3-[5-[1-[1-(oxolane-2-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]-1-(2,2,2-trifluoroethyl)urea
• SMILES: NC(=O)N(CC(F)(F)F)c1cccc(-n2cnc3cc(-c4cnn(C5CCN(C(=O)C6CCCO6)CC5)c4)ccc32)c1
• InChI: InChI=1S/C29H30F3N7O3/c30-29(31,32)17-37(28(33)41)22-3-1-4-23(14-22)38-18-34-24-13-19(6-7-25(24)38)20-15-35-39(16-20)21-8-10-36(11-9-21)27(40)26-5-2-12-42-26/h1,3-4,6-7,13-16,18,21,26H,2,5,8-12,17H2,(H2,33,41)
• InChIKey: XWRJMIJCBHLXEK-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 111.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.60
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-[1-[1-(oxolane-2-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]-1-(2,2,2-trifluoroethyl)urea?

The IUPAC name of 1-[3-[5-[1-[1-(oxolane-2-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]-1-(2,2,2-trifluoroethyl)urea (CID 67985882) is 1-[3-[5-[1-[1-(oxolane-2-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]-1-(2,2,2-trifluoroethyl)urea.

What is the SMILES notation for 1-[3-[5-[1-[1-(oxolane-2-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]-1-(2,2,2-trifluoroethyl)urea?

The canonical SMILES for 1-[3-[5-[1-[1-(oxolane-2-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]-1-(2,2,2-trifluoroethyl)urea is NC(=O)N(CC(F)(F)F)c1cccc(-n2cnc3cc(-c4cnn(C5CCN(C(=O)C6CCCO6)CC5)c4)ccc32)c1.

What is the InChIKey of 1-[3-[5-[1-[1-(oxolane-2-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]-1-(2,2,2-trifluoroethyl)urea?

The InChIKey is XWRJMIJCBHLXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N7O3/c30-29(31,32)17-37(28(33)41)22-3-1-4-23(14-22)38-18-34-24-13-19(6-7-25(24)38)20-15-35-39(16-20)21-8-10-36(11-9-21)27(40)26-5-2-12-42-26/h1,3-4,6-7,13-16,18,21,26H,2,5,8-12,17H2,(H2,33,41).

What are the key properties of 1-[3-[5-[1-[1-(oxolane-2-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]-1-(2,2,2-trifluoroethyl)urea?

1-[3-[5-[1-[1-(oxolane-2-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]-1-(2,2,2-trifluoroethyl)urea has a molecular weight of 581.60 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[5-[1-[1-(oxolane-2-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]-1-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 67985882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 67985882 — identifiers, structure, computed properties (public domain)

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