[4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone

C32H36FN5O2 — CID 164611895

About [4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone

[4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone (PubChem CID 164611895) has the molecular formula C32H36FN5O2 and a molecular weight of 541.67 g/mol. Its IUPAC name is [4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
• PubChem CID: 164611895
• Molecular Formula: C32H36FN5O2
• Molecular Weight: 541.67 g/mol
• Exact Mass: 541.29
• IUPAC Name: [4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
• SMILES: O=C(c1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1)N1CCC(O)C1
• InChI: InChI=1S/C32H36FN5O2/c33-26-11-7-24(8-12-26)21-38-30-4-2-1-3-29(30)35-32(38)34-27-14-18-36(19-15-27)17-13-23-5-9-25(10-6-23)31(40)37-20-16-28(39)22-37/h1-12,27-28,39H,13-22H2,(H,34,35)
• InChIKey: VCTBQRZMXFDBSA-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 73.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.67
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone?

The IUPAC name of [4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone (CID 164611895) is [4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone.

What is the SMILES notation for [4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone?

The canonical SMILES for [4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone is O=C(c1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1)N1CCC(O)C1.

What is the InChIKey of [4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone?

The InChIKey is VCTBQRZMXFDBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN5O2/c33-26-11-7-24(8-12-26)21-38-30-4-2-1-3-29(30)35-32(38)34-27-14-18-36(19-15-27)17-13-23-5-9-25(10-6-23)31(40)37-20-16-28(39)22-37/h1-12,27-28,39H,13-22H2,(H,34,35).

What are the key properties of [4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone?

[4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone has a molecular weight of 541.67 g/mol, XLogP of 4.55, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone is sourced from PubChem (CID 164611895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).