N-(4-fluoro-3-methylphenyl)-3-methyl-5-(5-piperidin-1-yl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)imidazole-4-carboxamide

C25H33FN4O — CID 156897865

IUPACN-(4-fluoro-3-methylphenyl)-3-methyl-5-(5-piperidin-1-yl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)imidazole-4-carboxamide
SMILESCc1cc(NC(=O)c2c(C3CC4CC(N5CCCCC5)CC4C3)ncn2C)ccc1F
InChIInChI=1S/C25H33FN4O/c1-16-10-20(6-7-22(16)26)28-25(31)24-23(27-15-29(24)2)19-11-17-13-21(14-18(17)12-19)30-8-4-3-5-9-30/h6-7,10,15,17-19,21H,3-5,8-9,11-14H2,1-2H3,(H,28,31)
InChIKeyVBTFOOBCYRJYML-UHFFFAOYSA-N
MW424.56 g/mol
LogP4.88
Rot. Bonds4

About N-(4-fluoro-3-methylphenyl)-3-methyl-5-(5-piperidin-1-yl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)imidazole-4-carboxamide

N-(4-fluoro-3-methylphenyl)-3-methyl-5-(5-piperidin-1-yl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)imidazole-4-carboxamide (PubChem CID 156897865) has the molecular formula C25H33FN4O and a molecular weight of 424.56 g/mol. Its IUPAC name is N-(4-fluoro-3-methylphenyl)-3-methyl-5-(5-piperidin-1-yl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)imidazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-fluoro-3-methylphenyl)-3-methyl-5-(5-piperidin-1-yl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)imidazole-4-carboxamide
PubChem CID156897865
Molecular FormulaC25H33FN4O
Molecular Weight424.56 g/mol
Exact Mass424.26
IUPAC NameN-(4-fluoro-3-methylphenyl)-3-methyl-5-(5-piperidin-1-yl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)imidazole-4-carboxamide
SMILESCc1cc(NC(=O)c2c(C3CC4CC(N5CCCCC5)CC4C3)ncn2C)ccc1F
InChIInChI=1S/C25H33FN4O/c1-16-10-20(6-7-22(16)26)28-25(31)24-23(27-15-29(24)2)19-11-17-13-21(14-18(17)12-19)30-8-4-3-5-9-30/h6-7,10,15,17-19,21H,3-5,8-9,11-14H2,1-2H3,(H,28,31)
InChIKeyVBTFOOBCYRJYML-UHFFFAOYSA-N
XLogP4.88
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.56
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-3-methylphenyl)-3-methyl-5-(5-piperidin-1-yl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)imidazole-4-carboxamide?
The IUPAC name of N-(4-fluoro-3-methylphenyl)-3-methyl-5-(5-piperidin-1-yl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)imidazole-4-carboxamide (CID 156897865) is N-(4-fluoro-3-methylphenyl)-3-methyl-5-(5-piperidin-1-yl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)imidazole-4-carboxamide.
What is the SMILES notation for N-(4-fluoro-3-methylphenyl)-3-methyl-5-(5-piperidin-1-yl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)imidazole-4-carboxamide?
The canonical SMILES for N-(4-fluoro-3-methylphenyl)-3-methyl-5-(5-piperidin-1-yl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)imidazole-4-carboxamide is Cc1cc(NC(=O)c2c(C3CC4CC(N5CCCCC5)CC4C3)ncn2C)ccc1F.
What is the InChIKey of N-(4-fluoro-3-methylphenyl)-3-methyl-5-(5-piperidin-1-yl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)imidazole-4-carboxamide?
The InChIKey is VBTFOOBCYRJYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN4O/c1-16-10-20(6-7-22(16)26)28-25(31)24-23(27-15-29(24)2)19-11-17-13-21(14-18(17)12-19)30-8-4-3-5-9-30/h6-7,10,15,17-19,21H,3-5,8-9,11-14H2,1-2H3,(H,28,31).
What are the key properties of N-(4-fluoro-3-methylphenyl)-3-methyl-5-(5-piperidin-1-yl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)imidazole-4-carboxamide?
N-(4-fluoro-3-methylphenyl)-3-methyl-5-(5-piperidin-1-yl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)imidazole-4-carboxamide has a molecular weight of 424.56 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-3-methylphenyl)-3-methyl-5-(5-piperidin-1-yl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)imidazole-4-carboxamide is sourced from PubChem (CID 156897865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).