methyl 4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-3-(1-phenylethyl)-5-propyl-4H-imidazole-5-carboxylate

C32H44FN3O2 — CID 172833828

IUPACmethyl 4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-3-(1-phenylethyl)-5-propyl-4H-imidazole-5-carboxylate
SMILESCCCC1(C(=O)OC)N=CN(C(C)c2ccccc2)C1CC1CCC(C(c2cccc(F)c2)N(C)C)CC1
InChIInChI=1S/C32H44FN3O2/c1-6-19-32(31(37)38-5)29(36(22-34-32)23(2)25-11-8-7-9-12-25)20-24-15-17-26(18-16-24)30(35(3)4)27-13-10-14-28(33)21-27/h7-14,21-24,26,29-30H,6,15-20H2,1-5H3
InChIKeyVWNGOHLPRNXWSI-UHFFFAOYSA-N
MW521.72 g/mol
LogP6.81
Rot. Bonds10

About methyl 4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-3-(1-phenylethyl)-5-propyl-4H-imidazole-5-carboxylate

methyl 4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-3-(1-phenylethyl)-5-propyl-4H-imidazole-5-carboxylate (PubChem CID 172833828) has the molecular formula C32H44FN3O2 and a molecular weight of 521.72 g/mol. Its IUPAC name is methyl 4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-3-(1-phenylethyl)-5-propyl-4H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-3-(1-phenylethyl)-5-propyl-4H-imidazole-5-carboxylate
PubChem CID172833828
Molecular FormulaC32H44FN3O2
Molecular Weight521.72 g/mol
Exact Mass521.34
IUPAC Namemethyl 4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-3-(1-phenylethyl)-5-propyl-4H-imidazole-5-carboxylate
SMILESCCCC1(C(=O)OC)N=CN(C(C)c2ccccc2)C1CC1CCC(C(c2cccc(F)c2)N(C)C)CC1
InChIInChI=1S/C32H44FN3O2/c1-6-19-32(31(37)38-5)29(36(22-34-32)23(2)25-11-8-7-9-12-25)20-24-15-17-26(18-16-24)30(35(3)4)27-13-10-14-28(33)21-27/h7-14,21-24,26,29-30H,6,15-20H2,1-5H3
InChIKeyVWNGOHLPRNXWSI-UHFFFAOYSA-N
XLogP6.81
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.72
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-3-(1-phenylethyl)-5-propyl-4H-imidazole-5-carboxylate with MolForge

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Related Compounds

methyl 5-(benzylsulfanylmethyl)-3-butyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazole-5-carboxylate
CID 23629774
3-benzyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-5-(2-methylsulfanylethyl)-4H-imidazole-5-carboxylic acid
CID 151826432
[4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-5-(2-methylsulfanylethyl)-3-(2-phenylethyl)-4H-imidazol-5-yl] methyl carbonate
CID 69020767
[3-cyclohexyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-5-methyl-4H-imidazol-5-yl] methyl carbonate;[3-cyclohexyl-4-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-5-propyl-4H-imidazol-5-yl] methyl carbonate
CID 87729094
[5-(benzylsulfanylmethyl)-3-butyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazol-5-yl] methyl carbonate
CID 69020030
[3-benzyl-5-(benzylsulfanylmethyl)-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazol-5-yl] methyl carbonate
CID 69023330
methyl 4-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-5-methyl-3-(2-phenylethyl)-4H-imidazole-5-carboxylate
CID 68705294
N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-2-phenylacetamide
CID 67357717
2-amino-N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]acetamide
CID 66703268
3-amino-N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]propanamide
CID 66702807
methyl 4-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-5-(2-methylsulfanylethyl)-3-(2-phenylethyl)-4H-imidazole-5-carboxylate
CID 68701850
N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-2-methyl-5-phenylfuran-3-carboxamide
CID 91061085

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-3-(1-phenylethyl)-5-propyl-4H-imidazole-5-carboxylate?
The IUPAC name of methyl 4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-3-(1-phenylethyl)-5-propyl-4H-imidazole-5-carboxylate (CID 172833828) is methyl 4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-3-(1-phenylethyl)-5-propyl-4H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-3-(1-phenylethyl)-5-propyl-4H-imidazole-5-carboxylate?
The canonical SMILES for methyl 4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-3-(1-phenylethyl)-5-propyl-4H-imidazole-5-carboxylate is CCCC1(C(=O)OC)N=CN(C(C)c2ccccc2)C1CC1CCC(C(c2cccc(F)c2)N(C)C)CC1.
What is the InChIKey of methyl 4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-3-(1-phenylethyl)-5-propyl-4H-imidazole-5-carboxylate?
The InChIKey is VWNGOHLPRNXWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44FN3O2/c1-6-19-32(31(37)38-5)29(36(22-34-32)23(2)25-11-8-7-9-12-25)20-24-15-17-26(18-16-24)30(35(3)4)27-13-10-14-28(33)21-27/h7-14,21-24,26,29-30H,6,15-20H2,1-5H3.
What are the key properties of methyl 4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-3-(1-phenylethyl)-5-propyl-4H-imidazole-5-carboxylate?
methyl 4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-3-(1-phenylethyl)-5-propyl-4H-imidazole-5-carboxylate has a molecular weight of 521.72 g/mol, XLogP of 6.81, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-3-(1-phenylethyl)-5-propyl-4H-imidazole-5-carboxylate is sourced from PubChem (CID 172833828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).