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

C31H42FN3O2S — CID 23629667

IUPACmethyl 5-(benzylsulfanylmethyl)-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazole-5-carboxylate
SMILESCCCN1C=NC(CSCc2ccccc2)(C(=O)OC)C1C1CCC(C(c2cccc(F)c2)N(C)C)CC1
InChIInChI=1S/C31H42FN3O2S/c1-5-18-35-22-33-31(30(36)37-4,21-38-20-23-10-7-6-8-11-23)29(35)25-16-14-24(15-17-25)28(34(2)3)26-12-9-13-27(32)19-26/h6-13,19,22,24-25,28-29H,5,14-18,20-21H2,1-4H3
InChIKeyCXGSCIVCHWYZCK-UHFFFAOYSA-N
MW539.76 g/mol
LogP6.20
Rot. Bonds11

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

methyl 5-(benzylsulfanylmethyl)-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazole-5-carboxylate (PubChem CID 23629667) has the molecular formula C31H42FN3O2S and a molecular weight of 539.76 g/mol. Its IUPAC name is methyl 5-(benzylsulfanylmethyl)-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 5-(benzylsulfanylmethyl)-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazole-5-carboxylate
PubChem CID23629667
Molecular FormulaC31H42FN3O2S
Molecular Weight539.76 g/mol
Exact Mass539.30
IUPAC Namemethyl 5-(benzylsulfanylmethyl)-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazole-5-carboxylate
SMILESCCCN1C=NC(CSCc2ccccc2)(C(=O)OC)C1C1CCC(C(c2cccc(F)c2)N(C)C)CC1
InChIInChI=1S/C31H42FN3O2S/c1-5-18-35-22-33-31(30(36)37-4,21-38-20-23-10-7-6-8-11-23)29(35)25-16-14-24(15-17-25)28(34(2)3)26-12-9-13-27(32)19-26/h6-13,19,22,24-25,28-29H,5,14-18,20-21H2,1-4H3
InChIKeyCXGSCIVCHWYZCK-UHFFFAOYSA-N
XLogP6.20
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.76
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(benzylsulfanylmethyl)-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazole-5-carboxylate?
The IUPAC name of methyl 5-(benzylsulfanylmethyl)-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazole-5-carboxylate (CID 23629667) is methyl 5-(benzylsulfanylmethyl)-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 5-(benzylsulfanylmethyl)-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazole-5-carboxylate?
The canonical SMILES for methyl 5-(benzylsulfanylmethyl)-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazole-5-carboxylate is CCCN1C=NC(CSCc2ccccc2)(C(=O)OC)C1C1CCC(C(c2cccc(F)c2)N(C)C)CC1.
What is the InChIKey of methyl 5-(benzylsulfanylmethyl)-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazole-5-carboxylate?
The InChIKey is CXGSCIVCHWYZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42FN3O2S/c1-5-18-35-22-33-31(30(36)37-4,21-38-20-23-10-7-6-8-11-23)29(35)25-16-14-24(15-17-25)28(34(2)3)26-12-9-13-27(32)19-26/h6-13,19,22,24-25,28-29H,5,14-18,20-21H2,1-4H3.
What are the key properties of methyl 5-(benzylsulfanylmethyl)-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazole-5-carboxylate?
methyl 5-(benzylsulfanylmethyl)-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazole-5-carboxylate has a molecular weight of 539.76 g/mol, XLogP of 6.20, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(benzylsulfanylmethyl)-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazole-5-carboxylate is sourced from PubChem (CID 23629667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).