[(3aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[6-(2-hydroxyethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone

C22H22F3N5O2 — CID 176574235

About [(3aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[6-(2-hydroxyethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone

[(3aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[6-(2-hydroxyethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone (PubChem CID 176574235) has the molecular formula C22H22F3N5O2 and a molecular weight of 445.45 g/mol. Its IUPAC name is [(3aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[6-(2-hydroxyethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone.

Molecular Properties

• Compound Name: [(3aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[6-(2-hydroxyethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone
• PubChem CID: 176574235
• Molecular Formula: C22H22F3N5O2
• Molecular Weight: 445.45 g/mol
• Exact Mass: 445.17
• IUPAC Name: [(3aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[6-(2-hydroxyethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone
• SMILES: O=C(c1nc2ncc(CCO)cn2n1)N1CC2CC(c3ccccc3C(F)(F)F)C[C@@H]2C1
• InChI: InChI=1S/C22H22F3N5O2/c23-22(24,25)18-4-2-1-3-17(18)14-7-15-11-29(12-16(15)8-14)20(32)19-27-21-26-9-13(5-6-31)10-30(21)28-19/h1-4,9-10,14-16,31H,5-8,11-12H2/t14?,15-,16?/m1/s1
• InChIKey: CNSICZBDUGSDPB-HWOWSKLDSA-N
• XLogP: 2.94
• TPSA: 83.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.45
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(3aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[6-(2-hydroxyethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone?

The IUPAC name of [(3aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[6-(2-hydroxyethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone (CID 176574235) is [(3aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[6-(2-hydroxyethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone.

What is the SMILES notation for [(3aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[6-(2-hydroxyethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone?

The canonical SMILES for [(3aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[6-(2-hydroxyethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone is O=C(c1nc2ncc(CCO)cn2n1)N1CC2CC(c3ccccc3C(F)(F)F)C[C@@H]2C1.

What is the InChIKey of [(3aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[6-(2-hydroxyethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone?

The InChIKey is CNSICZBDUGSDPB-HWOWSKLDSA-N. The full InChI is InChI=1S/C22H22F3N5O2/c23-22(24,25)18-4-2-1-3-17(18)14-7-15-11-29(12-16(15)8-14)20(32)19-27-21-26-9-13(5-6-31)10-30(21)28-19/h1-4,9-10,14-16,31H,5-8,11-12H2/t14?,15-,16?/m1/s1.

What are the key properties of [(3aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[6-(2-hydroxyethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone?

[(3aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[6-(2-hydroxyethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone has a molecular weight of 445.45 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[6-(2-hydroxyethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone is sourced from PubChem (CID 176574235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).