tert-butyl 4-[1-[6-(chloromethyl)-2-oxo-1,3-dihydrobenzimidazol-4-yl]ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate

C27H33ClFN3O4 — CID 91398912

About tert-butyl 4-[1-[6-(chloromethyl)-2-oxo-1,3-dihydrobenzimidazol-4-yl]ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate

tert-butyl 4-[1-[6-(chloromethyl)-2-oxo-1,3-dihydrobenzimidazol-4-yl]ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate (PubChem CID 91398912) has the molecular formula C27H33ClFN3O4 and a molecular weight of 518.03 g/mol. Its IUPAC name is tert-butyl 4-[1-[6-(chloromethyl)-2-oxo-1,3-dihydrobenzimidazol-4-yl]ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[1-[6-(chloromethyl)-2-oxo-1,3-dihydrobenzimidazol-4-yl]ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate
• PubChem CID: 91398912
• Molecular Formula: C27H33ClFN3O4
• Molecular Weight: 518.03 g/mol
• Exact Mass: 517.21
• IUPAC Name: tert-butyl 4-[1-[6-(chloromethyl)-2-oxo-1,3-dihydrobenzimidazol-4-yl]ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate
• SMILES: CC(OCC1(c2ccc(F)cc2)CCN(C(=O)OC(C)(C)C)CC1)c1cc(CCl)cc2[nH]c(=O)[nH]c12
• InChI: InChI=1S/C27H33ClFN3O4/c1-17(21-13-18(15-28)14-22-23(21)31-24(33)30-22)35-16-27(19-5-7-20(29)8-6-19)9-11-32(12-10-27)25(34)36-26(2,3)4/h5-8,13-14,17H,9-12,15-16H2,1-4H3,(H2,30,31,33)
• InChIKey: PVDZGSHMJRFKRX-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 87.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.03
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[6-(chloromethyl)-2-oxo-1,3-dihydrobenzimidazol-4-yl]ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[1-[6-(chloromethyl)-2-oxo-1,3-dihydrobenzimidazol-4-yl]ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate (CID 91398912) is tert-butyl 4-[1-[6-(chloromethyl)-2-oxo-1,3-dihydrobenzimidazol-4-yl]ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[1-[6-(chloromethyl)-2-oxo-1,3-dihydrobenzimidazol-4-yl]ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[1-[6-(chloromethyl)-2-oxo-1,3-dihydrobenzimidazol-4-yl]ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate is CC(OCC1(c2ccc(F)cc2)CCN(C(=O)OC(C)(C)C)CC1)c1cc(CCl)cc2[nH]c(=O)[nH]c12.

What is the InChIKey of tert-butyl 4-[1-[6-(chloromethyl)-2-oxo-1,3-dihydrobenzimidazol-4-yl]ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate?

The InChIKey is PVDZGSHMJRFKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClFN3O4/c1-17(21-13-18(15-28)14-22-23(21)31-24(33)30-22)35-16-27(19-5-7-20(29)8-6-19)9-11-32(12-10-27)25(34)36-26(2,3)4/h5-8,13-14,17H,9-12,15-16H2,1-4H3,(H2,30,31,33).

What are the key properties of tert-butyl 4-[1-[6-(chloromethyl)-2-oxo-1,3-dihydrobenzimidazol-4-yl]ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate?

tert-butyl 4-[1-[6-(chloromethyl)-2-oxo-1,3-dihydrobenzimidazol-4-yl]ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate has a molecular weight of 518.03 g/mol, XLogP of 5.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[1-[6-(chloromethyl)-2-oxo-1,3-dihydrobenzimidazol-4-yl]ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate is sourced from PubChem (CID 91398912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).