2-benzyl-5-(8-chloroimidazo[1,5-a]pyrazin-3-yl)-2-(trifluoromethyl)piperidine-1-carboxylic acid

C20H18ClF3N4O2 — CID 135314682

IUPAC2-benzyl-5-(8-chloroimidazo[1,5-a]pyrazin-3-yl)-2-(trifluoromethyl)piperidine-1-carboxylic acid
SMILESO=C(O)N1CC(c2ncc3c(Cl)nccn23)CCC1(Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C20H18ClF3N4O2/c21-16-15-11-26-17(27(15)9-8-25-16)14-6-7-19(20(22,23)24,28(12-14)18(29)30)10-13-4-2-1-3-5-13/h1-5,8-9,11,14H,6-7,10,12H2,(H,29,30)
InChIKeyRVDZUAFYFGYUIE-UHFFFAOYSA-N
MW438.84 g/mol
LogP4.78
Rot. Bonds3

About 2-benzyl-5-(8-chloroimidazo[1,5-a]pyrazin-3-yl)-2-(trifluoromethyl)piperidine-1-carboxylic acid

2-benzyl-5-(8-chloroimidazo[1,5-a]pyrazin-3-yl)-2-(trifluoromethyl)piperidine-1-carboxylic acid (PubChem CID 135314682) has the molecular formula C20H18ClF3N4O2 and a molecular weight of 438.84 g/mol. Its IUPAC name is 2-benzyl-5-(8-chloroimidazo[1,5-a]pyrazin-3-yl)-2-(trifluoromethyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-benzyl-5-(8-chloroimidazo[1,5-a]pyrazin-3-yl)-2-(trifluoromethyl)piperidine-1-carboxylic acid
PubChem CID135314682
Molecular FormulaC20H18ClF3N4O2
Molecular Weight438.84 g/mol
Exact Mass438.11
IUPAC Name2-benzyl-5-(8-chloroimidazo[1,5-a]pyrazin-3-yl)-2-(trifluoromethyl)piperidine-1-carboxylic acid
SMILESO=C(O)N1CC(c2ncc3c(Cl)nccn23)CCC1(Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C20H18ClF3N4O2/c21-16-15-11-26-17(27(15)9-8-25-16)14-6-7-19(20(22,23)24,28(12-14)18(29)30)10-13-4-2-1-3-5-13/h1-5,8-9,11,14H,6-7,10,12H2,(H,29,30)
InChIKeyRVDZUAFYFGYUIE-UHFFFAOYSA-N
XLogP4.78
TPSA70.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.84
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-(8-chloroimidazo[1,5-a]pyrazin-3-yl)-2-(trifluoromethyl)piperidine-1-carboxylic acid?
The IUPAC name of 2-benzyl-5-(8-chloroimidazo[1,5-a]pyrazin-3-yl)-2-(trifluoromethyl)piperidine-1-carboxylic acid (CID 135314682) is 2-benzyl-5-(8-chloroimidazo[1,5-a]pyrazin-3-yl)-2-(trifluoromethyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 2-benzyl-5-(8-chloroimidazo[1,5-a]pyrazin-3-yl)-2-(trifluoromethyl)piperidine-1-carboxylic acid?
The canonical SMILES for 2-benzyl-5-(8-chloroimidazo[1,5-a]pyrazin-3-yl)-2-(trifluoromethyl)piperidine-1-carboxylic acid is O=C(O)N1CC(c2ncc3c(Cl)nccn23)CCC1(Cc1ccccc1)C(F)(F)F.
What is the InChIKey of 2-benzyl-5-(8-chloroimidazo[1,5-a]pyrazin-3-yl)-2-(trifluoromethyl)piperidine-1-carboxylic acid?
The InChIKey is RVDZUAFYFGYUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N4O2/c21-16-15-11-26-17(27(15)9-8-25-16)14-6-7-19(20(22,23)24,28(12-14)18(29)30)10-13-4-2-1-3-5-13/h1-5,8-9,11,14H,6-7,10,12H2,(H,29,30).
What are the key properties of 2-benzyl-5-(8-chloroimidazo[1,5-a]pyrazin-3-yl)-2-(trifluoromethyl)piperidine-1-carboxylic acid?
2-benzyl-5-(8-chloroimidazo[1,5-a]pyrazin-3-yl)-2-(trifluoromethyl)piperidine-1-carboxylic acid has a molecular weight of 438.84 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-(8-chloroimidazo[1,5-a]pyrazin-3-yl)-2-(trifluoromethyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 135314682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).