[1-(4-fluorophenyl)-1-[4-[[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]propyl] carbamate

C27H34FN5O4 — CID 90733218

About [1-(4-fluorophenyl)-1-[4-[[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]propyl] carbamate

[1-(4-fluorophenyl)-1-[4-[[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]propyl] carbamate (PubChem CID 90733218) has the molecular formula C27H34FN5O4 and a molecular weight of 511.60 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-1-[4-[[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]propyl] carbamate.

Molecular Properties

• Compound Name: [1-(4-fluorophenyl)-1-[4-[[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]propyl] carbamate
• PubChem CID: 90733218
• Molecular Formula: C27H34FN5O4
• Molecular Weight: 511.60 g/mol
• Exact Mass: 511.26
• IUPAC Name: [1-(4-fluorophenyl)-1-[4-[[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]propyl] carbamate
• SMILES: CCC(OC(N)=O)(c1ccc(F)cc1)N1CCC(CNC(=O)n2c(=O)n(C(C)C)c3ccccc32)CC1
• InChI: InChI=1S/C27H34FN5O4/c1-4-27(37-24(29)34,20-9-11-21(28)12-10-20)31-15-13-19(14-16-31)17-30-25(35)33-23-8-6-5-7-22(23)32(18(2)3)26(33)36/h5-12,18-19H,4,13-17H2,1-3H3,(H2,29,34)(H,30,35)
• InChIKey: USEJCOVIQJIGML-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 111.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.60
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)-1-[4-[[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]propyl] carbamate?

The IUPAC name of [1-(4-fluorophenyl)-1-[4-[[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]propyl] carbamate (CID 90733218) is [1-(4-fluorophenyl)-1-[4-[[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]propyl] carbamate.

What is the SMILES notation for [1-(4-fluorophenyl)-1-[4-[[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]propyl] carbamate?

The canonical SMILES for [1-(4-fluorophenyl)-1-[4-[[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]propyl] carbamate is CCC(OC(N)=O)(c1ccc(F)cc1)N1CCC(CNC(=O)n2c(=O)n(C(C)C)c3ccccc32)CC1.

What is the InChIKey of [1-(4-fluorophenyl)-1-[4-[[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]propyl] carbamate?

The InChIKey is USEJCOVIQJIGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN5O4/c1-4-27(37-24(29)34,20-9-11-21(28)12-10-20)31-15-13-19(14-16-31)17-30-25(35)33-23-8-6-5-7-22(23)32(18(2)3)26(33)36/h5-12,18-19H,4,13-17H2,1-3H3,(H2,29,34)(H,30,35).

What are the key properties of [1-(4-fluorophenyl)-1-[4-[[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]propyl] carbamate?

[1-(4-fluorophenyl)-1-[4-[[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]propyl] carbamate has a molecular weight of 511.60 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(4-fluorophenyl)-1-[4-[[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]propyl] carbamate is sourced from PubChem (CID 90733218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).