4-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-[(4-fluoropyrrolidin-3-yl)methyl-(2-hydroxypropanoyl)amino]methyl]-N-pentylpiperidine-1-carboxamide

C36H47F3N6O3 — CID 123445367

About 4-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-[(4-fluoropyrrolidin-3-yl)methyl-(2-hydroxypropanoyl)amino]methyl]-N-pentylpiperidine-1-carboxamide

4-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-[(4-fluoropyrrolidin-3-yl)methyl-(2-hydroxypropanoyl)amino]methyl]-N-pentylpiperidine-1-carboxamide (PubChem CID 123445367) has the molecular formula C36H47F3N6O3 and a molecular weight of 668.81 g/mol. Its IUPAC name is 4-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-[(4-fluoropyrrolidin-3-yl)methyl-(2-hydroxypropanoyl)amino]methyl]-N-pentylpiperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-[(4-fluoropyrrolidin-3-yl)methyl-(2-hydroxypropanoyl)amino]methyl]-N-pentylpiperidine-1-carboxamide
• PubChem CID: 123445367
• Molecular Formula: C36H47F3N6O3
• Molecular Weight: 668.81 g/mol
• Exact Mass: 668.37
• IUPAC Name: 4-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-[(4-fluoropyrrolidin-3-yl)methyl-(2-hydroxypropanoyl)amino]methyl]-N-pentylpiperidine-1-carboxamide
• SMILES: CCCCCNC(=O)N1CCC(C(c2nc(-c3cc(F)ccc3F)cn2Cc2ccccc2)N(CC2CNCC2F)C(=O)C(C)O)CC1
• InChI: InChI=1S/C36H47F3N6O3/c1-3-4-8-15-41-36(48)43-16-13-26(14-17-43)33(45(35(47)24(2)46)22-27-19-40-20-31(27)39)34-42-32(29-18-28(37)11-12-30(29)38)23-44(34)21-25-9-6-5-7-10-25/h5-7,9-12,18,23-24,26-27,31,33,40,46H,3-4,8,13-17,19-22H2,1-2H3,(H,41,48)
• InChIKey: POJSLSXAWAXKIE-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 102.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.81
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-[(4-fluoropyrrolidin-3-yl)methyl-(2-hydroxypropanoyl)amino]methyl]-N-pentylpiperidine-1-carboxamide?

The IUPAC name of 4-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-[(4-fluoropyrrolidin-3-yl)methyl-(2-hydroxypropanoyl)amino]methyl]-N-pentylpiperidine-1-carboxamide (CID 123445367) is 4-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-[(4-fluoropyrrolidin-3-yl)methyl-(2-hydroxypropanoyl)amino]methyl]-N-pentylpiperidine-1-carboxamide.

What is the SMILES notation for 4-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-[(4-fluoropyrrolidin-3-yl)methyl-(2-hydroxypropanoyl)amino]methyl]-N-pentylpiperidine-1-carboxamide?

The canonical SMILES for 4-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-[(4-fluoropyrrolidin-3-yl)methyl-(2-hydroxypropanoyl)amino]methyl]-N-pentylpiperidine-1-carboxamide is CCCCCNC(=O)N1CCC(C(c2nc(-c3cc(F)ccc3F)cn2Cc2ccccc2)N(CC2CNCC2F)C(=O)C(C)O)CC1.

What is the InChIKey of 4-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-[(4-fluoropyrrolidin-3-yl)methyl-(2-hydroxypropanoyl)amino]methyl]-N-pentylpiperidine-1-carboxamide?

The InChIKey is POJSLSXAWAXKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47F3N6O3/c1-3-4-8-15-41-36(48)43-16-13-26(14-17-43)33(45(35(47)24(2)46)22-27-19-40-20-31(27)39)34-42-32(29-18-28(37)11-12-30(29)38)23-44(34)21-25-9-6-5-7-10-25/h5-7,9-12,18,23-24,26-27,31,33,40,46H,3-4,8,13-17,19-22H2,1-2H3,(H,41,48).

What are the key properties of 4-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-[(4-fluoropyrrolidin-3-yl)methyl-(2-hydroxypropanoyl)amino]methyl]-N-pentylpiperidine-1-carboxamide?

4-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-[(4-fluoropyrrolidin-3-yl)methyl-(2-hydroxypropanoyl)amino]methyl]-N-pentylpiperidine-1-carboxamide has a molecular weight of 668.81 g/mol, XLogP of 5.30, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-[(4-fluoropyrrolidin-3-yl)methyl-(2-hydroxypropanoyl)amino]methyl]-N-pentylpiperidine-1-carboxamide is sourced from PubChem (CID 123445367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).