[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-[2-[(3-hydroxypyrrolidin-1-yl)methyl]piperidin-1-yl]methanone

C30H31FN4O2 — CID 44523890

About [3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-[2-[(3-hydroxypyrrolidin-1-yl)methyl]piperidin-1-yl]methanone

[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-[2-[(3-hydroxypyrrolidin-1-yl)methyl]piperidin-1-yl]methanone (PubChem CID 44523890) has the molecular formula C30H31FN4O2 and a molecular weight of 498.60 g/mol. Its IUPAC name is [3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-[2-[(3-hydroxypyrrolidin-1-yl)methyl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-[2-[(3-hydroxypyrrolidin-1-yl)methyl]piperidin-1-yl]methanone
• PubChem CID: 44523890
• Molecular Formula: C30H31FN4O2
• Molecular Weight: 498.60 g/mol
• Exact Mass: 498.24
• IUPAC Name: [3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-[2-[(3-hydroxypyrrolidin-1-yl)methyl]piperidin-1-yl]methanone
• SMILES: O=C(c1cccc(-c2cccc(-c3nc4ccc(F)cc4[nH]3)c2)c1)N1CCCCC1CN1CCC(O)C1
• InChI: InChI=1S/C30H31FN4O2/c31-24-10-11-27-28(17-24)33-29(32-27)22-7-3-5-20(15-22)21-6-4-8-23(16-21)30(37)35-13-2-1-9-25(35)18-34-14-12-26(36)19-34/h3-8,10-11,15-17,25-26,36H,1-2,9,12-14,18-19H2,(H,32,33)
• InChIKey: XSKSEXCNQSYOFN-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 72.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.60
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-[2-[(3-hydroxypyrrolidin-1-yl)methyl]piperidin-1-yl]methanone?

The IUPAC name of [3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-[2-[(3-hydroxypyrrolidin-1-yl)methyl]piperidin-1-yl]methanone (CID 44523890) is [3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-[2-[(3-hydroxypyrrolidin-1-yl)methyl]piperidin-1-yl]methanone.

What is the SMILES notation for [3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-[2-[(3-hydroxypyrrolidin-1-yl)methyl]piperidin-1-yl]methanone?

The canonical SMILES for [3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-[2-[(3-hydroxypyrrolidin-1-yl)methyl]piperidin-1-yl]methanone is O=C(c1cccc(-c2cccc(-c3nc4ccc(F)cc4[nH]3)c2)c1)N1CCCCC1CN1CCC(O)C1.

What is the InChIKey of [3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-[2-[(3-hydroxypyrrolidin-1-yl)methyl]piperidin-1-yl]methanone?

The InChIKey is XSKSEXCNQSYOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN4O2/c31-24-10-11-27-28(17-24)33-29(32-27)22-7-3-5-20(15-22)21-6-4-8-23(16-21)30(37)35-13-2-1-9-25(35)18-34-14-12-26(36)19-34/h3-8,10-11,15-17,25-26,36H,1-2,9,12-14,18-19H2,(H,32,33).

What are the key properties of [3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-[2-[(3-hydroxypyrrolidin-1-yl)methyl]piperidin-1-yl]methanone?

[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-[2-[(3-hydroxypyrrolidin-1-yl)methyl]piperidin-1-yl]methanone has a molecular weight of 498.60 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-[2-[(3-hydroxypyrrolidin-1-yl)methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 44523890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).