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

C35H41ClFN3O2 — CID 23630036

IUPACmethyl 5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-(2-phenylethyl)-4H-imidazole-5-carboxylate
SMILESCOC(=O)C1(Cc2ccc(Cl)cc2)N=CN(CCc2ccccc2)C1C1CCC(C(c2cccc(F)c2)N(C)C)CC1
InChIInChI=1S/C35H41ClFN3O2/c1-39(2)32(29-10-7-11-31(37)22-29)27-14-16-28(17-15-27)33-35(34(41)42-3,23-26-12-18-30(36)19-13-26)38-24-40(33)21-20-25-8-5-4-6-9-25/h4-13,18-19,22,24,27-28,32-33H,14-17,20-21,23H2,1-3H3
InChIKeySTRQGKOYHXOSFM-UHFFFAOYSA-N
MW590.18 g/mol
LogP7.00
Rot. Bonds10

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

methyl 5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-(2-phenylethyl)-4H-imidazole-5-carboxylate (PubChem CID 23630036) has the molecular formula C35H41ClFN3O2 and a molecular weight of 590.18 g/mol. Its IUPAC name is methyl 5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-(2-phenylethyl)-4H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-(2-phenylethyl)-4H-imidazole-5-carboxylate
PubChem CID23630036
Molecular FormulaC35H41ClFN3O2
Molecular Weight590.18 g/mol
Exact Mass589.29
IUPAC Namemethyl 5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-(2-phenylethyl)-4H-imidazole-5-carboxylate
SMILESCOC(=O)C1(Cc2ccc(Cl)cc2)N=CN(CCc2ccccc2)C1C1CCC(C(c2cccc(F)c2)N(C)C)CC1
InChIInChI=1S/C35H41ClFN3O2/c1-39(2)32(29-10-7-11-31(37)22-29)27-14-16-28(17-15-27)33-35(34(41)42-3,23-26-12-18-30(36)19-13-26)38-24-40(33)21-20-25-8-5-4-6-9-25/h4-13,18-19,22,24,27-28,32-33H,14-17,20-21,23H2,1-3H3
InChIKeySTRQGKOYHXOSFM-UHFFFAOYSA-N
XLogP7.00
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.18
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-(2-phenylethyl)-4H-imidazole-5-carboxylate?
The IUPAC name of methyl 5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-(2-phenylethyl)-4H-imidazole-5-carboxylate (CID 23630036) is methyl 5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-(2-phenylethyl)-4H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-(2-phenylethyl)-4H-imidazole-5-carboxylate?
The canonical SMILES for methyl 5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-(2-phenylethyl)-4H-imidazole-5-carboxylate is COC(=O)C1(Cc2ccc(Cl)cc2)N=CN(CCc2ccccc2)C1C1CCC(C(c2cccc(F)c2)N(C)C)CC1.
What is the InChIKey of methyl 5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-(2-phenylethyl)-4H-imidazole-5-carboxylate?
The InChIKey is STRQGKOYHXOSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41ClFN3O2/c1-39(2)32(29-10-7-11-31(37)22-29)27-14-16-28(17-15-27)33-35(34(41)42-3,23-26-12-18-30(36)19-13-26)38-24-40(33)21-20-25-8-5-4-6-9-25/h4-13,18-19,22,24,27-28,32-33H,14-17,20-21,23H2,1-3H3.
What are the key properties of methyl 5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-(2-phenylethyl)-4H-imidazole-5-carboxylate?
methyl 5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-(2-phenylethyl)-4H-imidazole-5-carboxylate has a molecular weight of 590.18 g/mol, XLogP of 7.00, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-(2-phenylethyl)-4H-imidazole-5-carboxylate is sourced from PubChem (CID 23630036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).