methyl 5-butan-2-yl-3-butyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazole-5-carboxylate

C29H46FN3O2 — CID 23629772

IUPACmethyl 5-butan-2-yl-3-butyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazole-5-carboxylate
SMILESCCCCN1C=NC(C(=O)OC)(C(C)CC)C1CC1CCC(C(c2cccc(F)c2)N(C)C)CC1
InChIInChI=1S/C29H46FN3O2/c1-7-9-17-33-20-31-29(21(3)8-2,28(34)35-6)26(33)18-22-13-15-23(16-14-22)27(32(4)5)24-11-10-12-25(30)19-24/h10-12,19-23,26-27H,7-9,13-18H2,1-6H3
InChIKeyYQSXCVHDRMLYEZ-UHFFFAOYSA-N
MW487.70 g/mol
LogP6.10
Rot. Bonds11

About methyl 5-butan-2-yl-3-butyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazole-5-carboxylate

methyl 5-butan-2-yl-3-butyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazole-5-carboxylate (PubChem CID 23629772) has the molecular formula C29H46FN3O2 and a molecular weight of 487.70 g/mol. Its IUPAC name is methyl 5-butan-2-yl-3-butyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 5-butan-2-yl-3-butyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazole-5-carboxylate
PubChem CID23629772
Molecular FormulaC29H46FN3O2
Molecular Weight487.70 g/mol
Exact Mass487.36
IUPAC Namemethyl 5-butan-2-yl-3-butyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazole-5-carboxylate
SMILESCCCCN1C=NC(C(=O)OC)(C(C)CC)C1CC1CCC(C(c2cccc(F)c2)N(C)C)CC1
InChIInChI=1S/C29H46FN3O2/c1-7-9-17-33-20-31-29(21(3)8-2,28(34)35-6)26(33)18-22-13-15-23(16-14-22)27(32(4)5)24-11-10-12-25(30)19-24/h10-12,19-23,26-27H,7-9,13-18H2,1-6H3
InChIKeyYQSXCVHDRMLYEZ-UHFFFAOYSA-N
XLogP6.10
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.70
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-butan-2-yl-3-butyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazole-5-carboxylate?
The IUPAC name of methyl 5-butan-2-yl-3-butyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazole-5-carboxylate (CID 23629772) is methyl 5-butan-2-yl-3-butyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 5-butan-2-yl-3-butyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazole-5-carboxylate?
The canonical SMILES for methyl 5-butan-2-yl-3-butyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazole-5-carboxylate is CCCCN1C=NC(C(=O)OC)(C(C)CC)C1CC1CCC(C(c2cccc(F)c2)N(C)C)CC1.
What is the InChIKey of methyl 5-butan-2-yl-3-butyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazole-5-carboxylate?
The InChIKey is YQSXCVHDRMLYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46FN3O2/c1-7-9-17-33-20-31-29(21(3)8-2,28(34)35-6)26(33)18-22-13-15-23(16-14-22)27(32(4)5)24-11-10-12-25(30)19-24/h10-12,19-23,26-27H,7-9,13-18H2,1-6H3.
What are the key properties of methyl 5-butan-2-yl-3-butyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazole-5-carboxylate?
methyl 5-butan-2-yl-3-butyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazole-5-carboxylate has a molecular weight of 487.70 g/mol, XLogP of 6.10, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-butan-2-yl-3-butyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazole-5-carboxylate is sourced from PubChem (CID 23629772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).