methyl 4-[(3,4-difluorophenyl)methyl]-3-[5-(4,4-diphenylpiperidin-1-yl)pentyl]-2-oxo-1H-imidazole-5-carboxylate

C34H37F2N3O3 — CID 15462009

IUPACmethyl 4-[(3,4-difluorophenyl)methyl]-3-[5-(4,4-diphenylpiperidin-1-yl)pentyl]-2-oxo-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1[nH]c(=O)n(CCCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)c1Cc1ccc(F)c(F)c1
InChIInChI=1S/C34H37F2N3O3/c1-42-32(40)31-30(24-25-15-16-28(35)29(36)23-25)39(33(41)37-31)20-10-4-9-19-38-21-17-34(18-22-38,26-11-5-2-6-12-26)27-13-7-3-8-14-27/h2-3,5-8,11-16,23H,4,9-10,17-22,24H2,1H3,(H,37,41)
InChIKeyUPZDELYFBWAAPA-UHFFFAOYSA-N
MW573.68 g/mol
LogP6.08
Rot. Bonds11

About methyl 4-[(3,4-difluorophenyl)methyl]-3-[5-(4,4-diphenylpiperidin-1-yl)pentyl]-2-oxo-1H-imidazole-5-carboxylate

methyl 4-[(3,4-difluorophenyl)methyl]-3-[5-(4,4-diphenylpiperidin-1-yl)pentyl]-2-oxo-1H-imidazole-5-carboxylate (PubChem CID 15462009) has the molecular formula C34H37F2N3O3 and a molecular weight of 573.68 g/mol. Its IUPAC name is methyl 4-[(3,4-difluorophenyl)methyl]-3-[5-(4,4-diphenylpiperidin-1-yl)pentyl]-2-oxo-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(3,4-difluorophenyl)methyl]-3-[5-(4,4-diphenylpiperidin-1-yl)pentyl]-2-oxo-1H-imidazole-5-carboxylate
PubChem CID15462009
Molecular FormulaC34H37F2N3O3
Molecular Weight573.68 g/mol
Exact Mass573.28
IUPAC Namemethyl 4-[(3,4-difluorophenyl)methyl]-3-[5-(4,4-diphenylpiperidin-1-yl)pentyl]-2-oxo-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1[nH]c(=O)n(CCCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)c1Cc1ccc(F)c(F)c1
InChIInChI=1S/C34H37F2N3O3/c1-42-32(40)31-30(24-25-15-16-28(35)29(36)23-25)39(33(41)37-31)20-10-4-9-19-38-21-17-34(18-22-38,26-11-5-2-6-12-26)27-13-7-3-8-14-27/h2-3,5-8,11-16,23H,4,9-10,17-22,24H2,1H3,(H,37,41)
InChIKeyUPZDELYFBWAAPA-UHFFFAOYSA-N
XLogP6.08
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.68
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[5-(4,4-diphenylpiperidin-1-yl)pentyl]-4-(4-nitrophenyl)-2-oxo-1H-imidazole-5-carboxylate
CID 15462007
methyl 4-(3,4-difluorophenyl)-3-[3-[4-(furan-2-yl)-4-phenylpiperidin-1-yl]propylcarbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 70119586
methyl 1-[5-[4-(3,4-difluorophenyl)-5,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]pentyl]-4-phenylpiperidine-4-carboxylate
CID 54169201
3-(4,4-diphenylpiperidin-1-yl)propan-1-amine;propan-1-amine
CID 19079346
methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[3-[4-(1-methylpyrrol-2-yl)-4-phenylpiperidin-1-yl]propylcarbamoyl]-2-oxo-4,5-dihydropyrimidine-5-carboxylate
CID 57144469
N-[3-(4,4-diphenylpiperidin-1-yl)propyl]-3-(4-fluoro-3-phosphanylphenyl)morpholine-4-carboxamide
CID 142000825
methyl 5-fluoro-4-phenylmethoxy-1H-indole-2-carboxylate
CID 66927086
methyl 3-[5-[4,4-bis(4-fluorophenyl)piperidin-1-yl]pentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate;methyl 4-(3,4-difluorophenyl)-2-(methoxymethyl)-6-methyl-3-[5-[4-(2-methylphenyl)-4-(4-methylphenyl)piperidin-1-yl]pentyl]-4H-pyrimidine-5-carboxylate
CID 159914388
methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-4-(4-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 10841190
5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 3-O-methyl (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 6918097
methyl 4-(3-fluorophenyl)-3-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propylcarbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 10531022
4-[3-(4-ethylphenyl)-1H-pyrazol-5-yl]-1-hexyl-4-phenylpiperidine
CID 123605932

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3,4-difluorophenyl)methyl]-3-[5-(4,4-diphenylpiperidin-1-yl)pentyl]-2-oxo-1H-imidazole-5-carboxylate?
The IUPAC name of methyl 4-[(3,4-difluorophenyl)methyl]-3-[5-(4,4-diphenylpiperidin-1-yl)pentyl]-2-oxo-1H-imidazole-5-carboxylate (CID 15462009) is methyl 4-[(3,4-difluorophenyl)methyl]-3-[5-(4,4-diphenylpiperidin-1-yl)pentyl]-2-oxo-1H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 4-[(3,4-difluorophenyl)methyl]-3-[5-(4,4-diphenylpiperidin-1-yl)pentyl]-2-oxo-1H-imidazole-5-carboxylate?
The canonical SMILES for methyl 4-[(3,4-difluorophenyl)methyl]-3-[5-(4,4-diphenylpiperidin-1-yl)pentyl]-2-oxo-1H-imidazole-5-carboxylate is COC(=O)c1[nH]c(=O)n(CCCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)c1Cc1ccc(F)c(F)c1.
What is the InChIKey of methyl 4-[(3,4-difluorophenyl)methyl]-3-[5-(4,4-diphenylpiperidin-1-yl)pentyl]-2-oxo-1H-imidazole-5-carboxylate?
The InChIKey is UPZDELYFBWAAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F2N3O3/c1-42-32(40)31-30(24-25-15-16-28(35)29(36)23-25)39(33(41)37-31)20-10-4-9-19-38-21-17-34(18-22-38,26-11-5-2-6-12-26)27-13-7-3-8-14-27/h2-3,5-8,11-16,23H,4,9-10,17-22,24H2,1H3,(H,37,41).
What are the key properties of methyl 4-[(3,4-difluorophenyl)methyl]-3-[5-(4,4-diphenylpiperidin-1-yl)pentyl]-2-oxo-1H-imidazole-5-carboxylate?
methyl 4-[(3,4-difluorophenyl)methyl]-3-[5-(4,4-diphenylpiperidin-1-yl)pentyl]-2-oxo-1H-imidazole-5-carboxylate has a molecular weight of 573.68 g/mol, XLogP of 6.08, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3,4-difluorophenyl)methyl]-3-[5-(4,4-diphenylpiperidin-1-yl)pentyl]-2-oxo-1H-imidazole-5-carboxylate is sourced from PubChem (CID 15462009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).