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

C20H23ClFN3O2 — CID 166825988

IUPACN-(3-chloro-4-fluorophenyl)-5-(5-hydroxy-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)-3-methylimidazole-4-carboxamide
SMILESCn1cnc(C2CC3CC(C)(O)CC3C2)c1C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C20H23ClFN3O2/c1-20(27)8-12-5-11(6-13(12)9-20)17-18(25(2)10-23-17)19(26)24-14-3-4-16(22)15(21)7-14/h3-4,7,10-13,27H,5-6,8-9H2,1-2H3,(H,24,26)
InChIKeyVONFJXHVKJOOJR-UHFFFAOYSA-N
MW391.87 g/mol
LogP4.12
Rot. Bonds3

About 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

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 (PubChem CID 166825988) has the molecular formula C20H23ClFN3O2 and a molecular weight of 391.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-5-(5-hydroxy-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)-3-methylimidazole-4-carboxamide
PubChem CID166825988
Molecular FormulaC20H23ClFN3O2
Molecular Weight391.87 g/mol
Exact Mass391.15
IUPAC NameN-(3-chloro-4-fluorophenyl)-5-(5-hydroxy-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)-3-methylimidazole-4-carboxamide
SMILESCn1cnc(C2CC3CC(C)(O)CC3C2)c1C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C20H23ClFN3O2/c1-20(27)8-12-5-11(6-13(12)9-20)17-18(25(2)10-23-17)19(26)24-14-3-4-16(22)15(21)7-14/h3-4,7,10-13,27H,5-6,8-9H2,1-2H3,(H,24,26)
InChIKeyVONFJXHVKJOOJR-UHFFFAOYSA-N
XLogP4.12
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.87
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cnc(C2CC3CC(C)(O)CC3C2)c1C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 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?
The InChIKey is VONFJXHVKJOOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFN3O2/c1-20(27)8-12-5-11(6-13(12)9-20)17-18(25(2)10-23-17)19(26)24-14-3-4-16(22)15(21)7-14/h3-4,7,10-13,27H,5-6,8-9H2,1-2H3,(H,24,26).
What are the key properties of 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?
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 has a molecular weight of 391.87 g/mol, XLogP of 4.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166825988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).