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

C28H42FN3O4 — CID 23629704

IUPACmethyl 3-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(3-methoxy-3-oxopropyl)-4H-imidazole-5-carboxylate
SMILESCCCCN1C=NC(CCC(=O)OC)(C(=O)OC)C1C1CCC(C(c2cccc(F)c2)N(C)C)CC1
InChIInChI=1S/C28H42FN3O4/c1-6-7-17-32-19-30-28(27(34)36-5,16-15-24(33)35-4)26(32)21-13-11-20(12-14-21)25(31(2)3)22-9-8-10-23(29)18-22/h8-10,18-21,25-26H,6-7,11-17H2,1-5H3
InChIKeyALOWJZPJDRSSTI-UHFFFAOYSA-N
MW503.66 g/mol
LogP4.61
Rot. Bonds11

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

methyl 3-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(3-methoxy-3-oxopropyl)-4H-imidazole-5-carboxylate (PubChem CID 23629704) has the molecular formula C28H42FN3O4 and a molecular weight of 503.66 g/mol. Its IUPAC name is methyl 3-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(3-methoxy-3-oxopropyl)-4H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(3-methoxy-3-oxopropyl)-4H-imidazole-5-carboxylate
PubChem CID23629704
Molecular FormulaC28H42FN3O4
Molecular Weight503.66 g/mol
Exact Mass503.32
IUPAC Namemethyl 3-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(3-methoxy-3-oxopropyl)-4H-imidazole-5-carboxylate
SMILESCCCCN1C=NC(CCC(=O)OC)(C(=O)OC)C1C1CCC(C(c2cccc(F)c2)N(C)C)CC1
InChIInChI=1S/C28H42FN3O4/c1-6-7-17-32-19-30-28(27(34)36-5,16-15-24(33)35-4)26(32)21-13-11-20(12-14-21)25(31(2)3)22-9-8-10-23(29)18-22/h8-10,18-21,25-26H,6-7,11-17H2,1-5H3
InChIKeyALOWJZPJDRSSTI-UHFFFAOYSA-N
XLogP4.61
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.66
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(3-methoxy-3-oxopropyl)-4H-imidazole-5-carboxylate?
The IUPAC name of methyl 3-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(3-methoxy-3-oxopropyl)-4H-imidazole-5-carboxylate (CID 23629704) is methyl 3-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(3-methoxy-3-oxopropyl)-4H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 3-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(3-methoxy-3-oxopropyl)-4H-imidazole-5-carboxylate?
The canonical SMILES for methyl 3-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(3-methoxy-3-oxopropyl)-4H-imidazole-5-carboxylate is CCCCN1C=NC(CCC(=O)OC)(C(=O)OC)C1C1CCC(C(c2cccc(F)c2)N(C)C)CC1.
What is the InChIKey of methyl 3-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(3-methoxy-3-oxopropyl)-4H-imidazole-5-carboxylate?
The InChIKey is ALOWJZPJDRSSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42FN3O4/c1-6-7-17-32-19-30-28(27(34)36-5,16-15-24(33)35-4)26(32)21-13-11-20(12-14-21)25(31(2)3)22-9-8-10-23(29)18-22/h8-10,18-21,25-26H,6-7,11-17H2,1-5H3.
What are the key properties of methyl 3-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(3-methoxy-3-oxopropyl)-4H-imidazole-5-carboxylate?
methyl 3-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(3-methoxy-3-oxopropyl)-4H-imidazole-5-carboxylate has a molecular weight of 503.66 g/mol, XLogP of 4.61, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(3-methoxy-3-oxopropyl)-4H-imidazole-5-carboxylate is sourced from PubChem (CID 23629704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).