methyl 4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(2-methylpropyl)-3-propyl-4H-imidazole-5-carboxylate

C27H42FN3O2 — CID 23629936

IUPACmethyl 4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(2-methylpropyl)-3-propyl-4H-imidazole-5-carboxylate
SMILESCCCN1C=NC(CC(C)C)(C(=O)OC)C1C1CCC(C(c2cccc(F)c2)N(C)C)CC1
InChIInChI=1S/C27H42FN3O2/c1-7-15-31-18-29-27(17-19(2)3,26(32)33-6)25(31)21-13-11-20(12-14-21)24(30(4)5)22-9-8-10-23(28)16-22/h8-10,16,18-21,24-25H,7,11-15,17H2,1-6H3
InChIKeyHLYFOJRRGFMHKA-UHFFFAOYSA-N
MW459.65 g/mol
LogP5.32
Rot. Bonds9

About methyl 4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(2-methylpropyl)-3-propyl-4H-imidazole-5-carboxylate

methyl 4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(2-methylpropyl)-3-propyl-4H-imidazole-5-carboxylate (PubChem CID 23629936) has the molecular formula C27H42FN3O2 and a molecular weight of 459.65 g/mol. Its IUPAC name is methyl 4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(2-methylpropyl)-3-propyl-4H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(2-methylpropyl)-3-propyl-4H-imidazole-5-carboxylate
PubChem CID23629936
Molecular FormulaC27H42FN3O2
Molecular Weight459.65 g/mol
Exact Mass459.33
IUPAC Namemethyl 4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(2-methylpropyl)-3-propyl-4H-imidazole-5-carboxylate
SMILESCCCN1C=NC(CC(C)C)(C(=O)OC)C1C1CCC(C(c2cccc(F)c2)N(C)C)CC1
InChIInChI=1S/C27H42FN3O2/c1-7-15-31-18-29-27(17-19(2)3,26(32)33-6)25(31)21-13-11-20(12-14-21)24(30(4)5)22-9-8-10-23(28)16-22/h8-10,16,18-21,24-25H,7,11-15,17H2,1-6H3
InChIKeyHLYFOJRRGFMHKA-UHFFFAOYSA-N
XLogP5.32
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.65
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(2-methylpropyl)-3-propyl-4H-imidazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(2-methylpropyl)-3-propyl-4H-imidazole-5-carboxylate?
The IUPAC name of methyl 4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(2-methylpropyl)-3-propyl-4H-imidazole-5-carboxylate (CID 23629936) is methyl 4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(2-methylpropyl)-3-propyl-4H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(2-methylpropyl)-3-propyl-4H-imidazole-5-carboxylate?
The canonical SMILES for methyl 4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(2-methylpropyl)-3-propyl-4H-imidazole-5-carboxylate is CCCN1C=NC(CC(C)C)(C(=O)OC)C1C1CCC(C(c2cccc(F)c2)N(C)C)CC1.
What is the InChIKey of methyl 4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(2-methylpropyl)-3-propyl-4H-imidazole-5-carboxylate?
The InChIKey is HLYFOJRRGFMHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42FN3O2/c1-7-15-31-18-29-27(17-19(2)3,26(32)33-6)25(31)21-13-11-20(12-14-21)24(30(4)5)22-9-8-10-23(28)16-22/h8-10,16,18-21,24-25H,7,11-15,17H2,1-6H3.
What are the key properties of methyl 4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(2-methylpropyl)-3-propyl-4H-imidazole-5-carboxylate?
methyl 4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(2-methylpropyl)-3-propyl-4H-imidazole-5-carboxylate has a molecular weight of 459.65 g/mol, XLogP of 5.32, 9 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]-5-(2-methylpropyl)-3-propyl-4H-imidazole-5-carboxylate is sourced from PubChem (CID 23629936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).