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

C31H41ClFN3O2 — CID 23630000

IUPACmethyl 3-butyl-5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylate
SMILESCCCCN1C=NC(Cc2ccc(Cl)cc2)(C(=O)OC)C1C1CCC(C(c2cccc(F)c2)N(C)C)CC1
InChIInChI=1S/C31H41ClFN3O2/c1-5-6-18-36-21-34-31(30(37)38-4,20-22-10-16-26(32)17-11-22)29(36)24-14-12-23(13-15-24)28(35(2)3)25-8-7-9-27(33)19-25/h7-11,16-17,19,21,23-24,28-29H,5-6,12-15,18,20H2,1-4H3
InChIKeyNIWDBFQCBIRAAY-UHFFFAOYSA-N
MW542.14 g/mol
LogP6.56
Rot. Bonds10

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

methyl 3-butyl-5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylate (PubChem CID 23630000) has the molecular formula C31H41ClFN3O2 and a molecular weight of 542.14 g/mol. Its IUPAC name is methyl 3-butyl-5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-butyl-5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylate
PubChem CID23630000
Molecular FormulaC31H41ClFN3O2
Molecular Weight542.14 g/mol
Exact Mass541.29
IUPAC Namemethyl 3-butyl-5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylate
SMILESCCCCN1C=NC(Cc2ccc(Cl)cc2)(C(=O)OC)C1C1CCC(C(c2cccc(F)c2)N(C)C)CC1
InChIInChI=1S/C31H41ClFN3O2/c1-5-6-18-36-21-34-31(30(37)38-4,20-22-10-16-26(32)17-11-22)29(36)24-14-12-23(13-15-24)28(35(2)3)25-8-7-9-27(33)19-25/h7-11,16-17,19,21,23-24,28-29H,5-6,12-15,18,20H2,1-4H3
InChIKeyNIWDBFQCBIRAAY-UHFFFAOYSA-N
XLogP6.56
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.14
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-butyl-5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylate?
The IUPAC name of methyl 3-butyl-5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylate (CID 23630000) is methyl 3-butyl-5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 3-butyl-5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylate?
The canonical SMILES for methyl 3-butyl-5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylate is CCCCN1C=NC(Cc2ccc(Cl)cc2)(C(=O)OC)C1C1CCC(C(c2cccc(F)c2)N(C)C)CC1.
What is the InChIKey of methyl 3-butyl-5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylate?
The InChIKey is NIWDBFQCBIRAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41ClFN3O2/c1-5-6-18-36-21-34-31(30(37)38-4,20-22-10-16-26(32)17-11-22)29(36)24-14-12-23(13-15-24)28(35(2)3)25-8-7-9-27(33)19-25/h7-11,16-17,19,21,23-24,28-29H,5-6,12-15,18,20H2,1-4H3.
What are the key properties of methyl 3-butyl-5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylate?
methyl 3-butyl-5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylate has a molecular weight of 542.14 g/mol, XLogP of 6.56, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-butyl-5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylate is sourced from PubChem (CID 23630000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).