5-(5-butyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)-2-chloro-N-(3-chloro-4-fluorophenyl)-3-methylimidazole-4-carboxamide

C23H28Cl2FN3O2 — CID 156897835

IUPAC5-(5-butyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)-2-chloro-N-(3-chloro-4-fluorophenyl)-3-methylimidazole-4-carboxamide
SMILESCCCCC1(O)CC2CC(c3nc(Cl)n(C)c3C(=O)Nc3ccc(F)c(Cl)c3)CC2C1
InChIInChI=1S/C23H28Cl2FN3O2/c1-3-4-7-23(31)11-14-8-13(9-15(14)12-23)19-20(29(2)22(25)28-19)21(30)27-16-5-6-18(26)17(24)10-16/h5-6,10,13-15,31H,3-4,7-9,11-12H2,1-2H3,(H,27,30)
InChIKeyGDACERIPXSRGCX-UHFFFAOYSA-N
MW468.40 g/mol
LogP5.94
Rot. Bonds6

About 5-(5-butyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)-2-chloro-N-(3-chloro-4-fluorophenyl)-3-methylimidazole-4-carboxamide

5-(5-butyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)-2-chloro-N-(3-chloro-4-fluorophenyl)-3-methylimidazole-4-carboxamide (PubChem CID 156897835) has the molecular formula C23H28Cl2FN3O2 and a molecular weight of 468.40 g/mol. Its IUPAC name is 5-(5-butyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)-2-chloro-N-(3-chloro-4-fluorophenyl)-3-methylimidazole-4-carboxamide.

Molecular Properties

Compound Name5-(5-butyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)-2-chloro-N-(3-chloro-4-fluorophenyl)-3-methylimidazole-4-carboxamide
PubChem CID156897835
Molecular FormulaC23H28Cl2FN3O2
Molecular Weight468.40 g/mol
Exact Mass467.15
IUPAC Name5-(5-butyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)-2-chloro-N-(3-chloro-4-fluorophenyl)-3-methylimidazole-4-carboxamide
SMILESCCCCC1(O)CC2CC(c3nc(Cl)n(C)c3C(=O)Nc3ccc(F)c(Cl)c3)CC2C1
InChIInChI=1S/C23H28Cl2FN3O2/c1-3-4-7-23(31)11-14-8-13(9-15(14)12-23)19-20(29(2)22(25)28-19)21(30)27-16-5-6-18(26)17(24)10-16/h5-6,10,13-15,31H,3-4,7-9,11-12H2,1-2H3,(H,27,30)
InChIKeyGDACERIPXSRGCX-UHFFFAOYSA-N
XLogP5.94
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.40
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-(5-butyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)-2-chloro-N-(3-chloro-4-fluorophenyl)-3-methylimidazole-4-carboxamide with MolForge

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Related Compounds

N-(3-chloro-4-fluorophenyl)-5-(5-fluoro-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)-3-methylimidazole-4-carboxamide
CID 156897786
N-(3-chloro-4-fluorophenyl)-5-(5-hydroxy-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)-3-methylimidazole-4-carboxamide
CID 166825988
N-(3-chloro-4-fluorophenyl)-5-[5-(4-fluoro-1H-pyrazol-5-yl)-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide
CID 156897760
N-(3-chloro-4-fluorophenyl)-5-[5-(4-fluoro-3-iodo-1-methylpyrazol-5-yl)-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide
CID 167524032
5-[5-(3-amino-3-methylbut-1-ynyl)-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-N-(3-chloro-4-fluorophenyl)-3-methylimidazole-4-carboxamide
CID 170256139
N-(3-chloro-4-fluorophenyl)-5-[5-hydroxy-5-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide
CID 156897857
5-amino-N-(3-chloro-4-fluorophenyl)-3-[5-hydroxy-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carboxamide
CID 166810036
5-[5-(2-amino-2-oxoethyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(3-chloro-4-fluorophenyl)-3-methylimidazole-4-carboxamide
CID 156897763
N-(3-chloro-4-fluorophenyl)-5-[5-hydroxy-5-[2-[1-hydroxy-3-(1-methylimidazol-2-yl)cyclobutyl]ethynyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide
CID 170256967
N-(3-chloro-4-fluorophenyl)-5-[5-hydroxy-5-[2-(3-hydroxyoxolan-3-yl)ethynyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide
CID 170256141
5-[5-(3-amino-1-propan-2-ylpyrazol-5-yl)-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-N-(3-chloro-4-fluorophenyl)-3-methylimidazole-4-carboxamide
CID 156897689
5-[5-[3-(1-aminoethyl)-1-methylpyrazol-4-yl]-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-N-(3-chloro-4-fluorophenyl)-3-methylimidazole-4-carboxamide
CID 156897718

Frequently Asked Questions

What is the IUPAC name of 5-(5-butyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)-2-chloro-N-(3-chloro-4-fluorophenyl)-3-methylimidazole-4-carboxamide?
The IUPAC name of 5-(5-butyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)-2-chloro-N-(3-chloro-4-fluorophenyl)-3-methylimidazole-4-carboxamide (CID 156897835) is 5-(5-butyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)-2-chloro-N-(3-chloro-4-fluorophenyl)-3-methylimidazole-4-carboxamide.
What is the SMILES notation for 5-(5-butyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)-2-chloro-N-(3-chloro-4-fluorophenyl)-3-methylimidazole-4-carboxamide?
The canonical SMILES for 5-(5-butyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)-2-chloro-N-(3-chloro-4-fluorophenyl)-3-methylimidazole-4-carboxamide is CCCCC1(O)CC2CC(c3nc(Cl)n(C)c3C(=O)Nc3ccc(F)c(Cl)c3)CC2C1.
What is the InChIKey of 5-(5-butyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)-2-chloro-N-(3-chloro-4-fluorophenyl)-3-methylimidazole-4-carboxamide?
The InChIKey is GDACERIPXSRGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Cl2FN3O2/c1-3-4-7-23(31)11-14-8-13(9-15(14)12-23)19-20(29(2)22(25)28-19)21(30)27-16-5-6-18(26)17(24)10-16/h5-6,10,13-15,31H,3-4,7-9,11-12H2,1-2H3,(H,27,30).
What are the key properties of 5-(5-butyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)-2-chloro-N-(3-chloro-4-fluorophenyl)-3-methylimidazole-4-carboxamide?
5-(5-butyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)-2-chloro-N-(3-chloro-4-fluorophenyl)-3-methylimidazole-4-carboxamide has a molecular weight of 468.40 g/mol, XLogP of 5.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-butyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)-2-chloro-N-(3-chloro-4-fluorophenyl)-3-methylimidazole-4-carboxamide is sourced from PubChem (CID 156897835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).