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

C28H42FN3O2 — CID 23629943

IUPACmethyl 3-cyclohexyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-5-methyl-4H-imidazole-5-carboxylate
SMILESCOC(=O)C1(C)N=CN(C2CCCCC2)C1CC1CCC(C(c2cccc(F)c2)N(C)C)CC1
InChIInChI=1S/C28H42FN3O2/c1-28(27(33)34-4)25(32(19-30-28)24-11-6-5-7-12-24)17-20-13-15-21(16-14-20)26(31(2)3)22-9-8-10-23(29)18-22/h8-10,18-21,24-26H,5-7,11-17H2,1-4H3
InChIKeyYNBNWAIGBFERQF-UHFFFAOYSA-N
MW471.66 g/mol
LogP5.60
Rot. Bonds7

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

methyl 3-cyclohexyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-5-methyl-4H-imidazole-5-carboxylate (PubChem CID 23629943) has the molecular formula C28H42FN3O2 and a molecular weight of 471.66 g/mol. Its IUPAC name is methyl 3-cyclohexyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-5-methyl-4H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-cyclohexyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-5-methyl-4H-imidazole-5-carboxylate
PubChem CID23629943
Molecular FormulaC28H42FN3O2
Molecular Weight471.66 g/mol
Exact Mass471.33
IUPAC Namemethyl 3-cyclohexyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-5-methyl-4H-imidazole-5-carboxylate
SMILESCOC(=O)C1(C)N=CN(C2CCCCC2)C1CC1CCC(C(c2cccc(F)c2)N(C)C)CC1
InChIInChI=1S/C28H42FN3O2/c1-28(27(33)34-4)25(32(19-30-28)24-11-6-5-7-12-24)17-20-13-15-21(16-14-20)26(31(2)3)22-9-8-10-23(29)18-22/h8-10,18-21,24-26H,5-7,11-17H2,1-4H3
InChIKeyYNBNWAIGBFERQF-UHFFFAOYSA-N
XLogP5.60
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.66
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclohexyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-5-methyl-4H-imidazole-5-carboxylate?
The IUPAC name of methyl 3-cyclohexyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-5-methyl-4H-imidazole-5-carboxylate (CID 23629943) is methyl 3-cyclohexyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-5-methyl-4H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 3-cyclohexyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-5-methyl-4H-imidazole-5-carboxylate?
The canonical SMILES for methyl 3-cyclohexyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-5-methyl-4H-imidazole-5-carboxylate is COC(=O)C1(C)N=CN(C2CCCCC2)C1CC1CCC(C(c2cccc(F)c2)N(C)C)CC1.
What is the InChIKey of methyl 3-cyclohexyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-5-methyl-4H-imidazole-5-carboxylate?
The InChIKey is YNBNWAIGBFERQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42FN3O2/c1-28(27(33)34-4)25(32(19-30-28)24-11-6-5-7-12-24)17-20-13-15-21(16-14-20)26(31(2)3)22-9-8-10-23(29)18-22/h8-10,18-21,24-26H,5-7,11-17H2,1-4H3.
What are the key properties of methyl 3-cyclohexyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-5-methyl-4H-imidazole-5-carboxylate?
methyl 3-cyclohexyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-5-methyl-4H-imidazole-5-carboxylate has a molecular weight of 471.66 g/mol, XLogP of 5.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclohexyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-5-methyl-4H-imidazole-5-carboxylate is sourced from PubChem (CID 23629943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).