[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-[2-(trifluoromethyl)phenyl]phenyl]methanone

C21H21F3N2O — CID 126425615

IUPAC[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-[2-(trifluoromethyl)phenyl]phenyl]methanone
SMILESO=C(c1ccc(-c2ccccc2C(F)(F)F)cc1)N1CCN2CCC[C@H]2C1
InChIInChI=1S/C21H21F3N2O/c22-21(23,24)19-6-2-1-5-18(19)15-7-9-16(10-8-15)20(27)26-13-12-25-11-3-4-17(25)14-26/h1-2,5-10,17H,3-4,11-14H2/t17-/m0/s1
InChIKeyJLKREWCSWGORTC-KRWDZBQOSA-N
MW374.41 g/mol
LogP4.29
Rot. Bonds2

About [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-[2-(trifluoromethyl)phenyl]phenyl]methanone

[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-[2-(trifluoromethyl)phenyl]phenyl]methanone (PubChem CID 126425615) has the molecular formula C21H21F3N2O and a molecular weight of 374.41 g/mol. Its IUPAC name is [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-[2-(trifluoromethyl)phenyl]phenyl]methanone.

Molecular Properties

Compound Name[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-[2-(trifluoromethyl)phenyl]phenyl]methanone
PubChem CID126425615
Molecular FormulaC21H21F3N2O
Molecular Weight374.41 g/mol
Exact Mass374.16
IUPAC Name[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-[2-(trifluoromethyl)phenyl]phenyl]methanone
SMILESO=C(c1ccc(-c2ccccc2C(F)(F)F)cc1)N1CCN2CCC[C@H]2C1
InChIInChI=1S/C21H21F3N2O/c22-21(23,24)19-6-2-1-5-18(19)15-7-9-16(10-8-15)20(27)26-13-12-25-11-3-4-17(25)14-26/h1-2,5-10,17H,3-4,11-14H2/t17-/m0/s1
InChIKeyJLKREWCSWGORTC-KRWDZBQOSA-N
XLogP4.29
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-[2-(trifluoromethyl)phenyl]phenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-[2-(trifluoromethyl)phenyl]phenyl]methanone?
The IUPAC name of [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-[2-(trifluoromethyl)phenyl]phenyl]methanone (CID 126425615) is [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-[2-(trifluoromethyl)phenyl]phenyl]methanone.
What is the SMILES notation for [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-[2-(trifluoromethyl)phenyl]phenyl]methanone?
The canonical SMILES for [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-[2-(trifluoromethyl)phenyl]phenyl]methanone is O=C(c1ccc(-c2ccccc2C(F)(F)F)cc1)N1CCN2CCC[C@H]2C1.
What is the InChIKey of [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-[2-(trifluoromethyl)phenyl]phenyl]methanone?
The InChIKey is JLKREWCSWGORTC-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H21F3N2O/c22-21(23,24)19-6-2-1-5-18(19)15-7-9-16(10-8-15)20(27)26-13-12-25-11-3-4-17(25)14-26/h1-2,5-10,17H,3-4,11-14H2/t17-/m0/s1.
What are the key properties of [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-[2-(trifluoromethyl)phenyl]phenyl]methanone?
[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-[2-(trifluoromethyl)phenyl]phenyl]methanone has a molecular weight of 374.41 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-[2-(trifluoromethyl)phenyl]phenyl]methanone is sourced from PubChem (CID 126425615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).