[(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-(trifluoromethyl)phenyl]methanone

C22H22ClF3N2O — CID 139307696

IUPAC[(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccccc1C(F)(F)F)N1CCN2C[C@@H](c3ccc(Cl)cc3)CC[C@@H]2C1
InChIInChI=1S/C22H22ClF3N2O/c23-17-8-5-15(6-9-17)16-7-10-18-14-28(12-11-27(18)13-16)21(29)19-3-1-2-4-20(19)22(24,25)26/h1-6,8-9,16,18H,7,10-14H2/t16-,18+/m0/s1
InChIKeyAKPOFNWMWYMHPG-FUHWJXTLSA-N
MW422.88 g/mol
LogP5.06
Rot. Bonds2

About [(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-(trifluoromethyl)phenyl]methanone

[(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-(trifluoromethyl)phenyl]methanone (PubChem CID 139307696) has the molecular formula C22H22ClF3N2O and a molecular weight of 422.88 g/mol. Its IUPAC name is [(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-(trifluoromethyl)phenyl]methanone
PubChem CID139307696
Molecular FormulaC22H22ClF3N2O
Molecular Weight422.88 g/mol
Exact Mass422.14
IUPAC Name[(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccccc1C(F)(F)F)N1CCN2C[C@@H](c3ccc(Cl)cc3)CC[C@@H]2C1
InChIInChI=1S/C22H22ClF3N2O/c23-17-8-5-15(6-9-17)16-7-10-18-14-28(12-11-27(18)13-16)21(29)19-3-1-2-4-20(19)22(24,25)26/h1-6,8-9,16,18H,7,10-14H2/t16-,18+/m0/s1
InChIKeyAKPOFNWMWYMHPG-FUHWJXTLSA-N
XLogP5.06
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.88
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-(trifluoromethyl)phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-(trifluoromethyl)phenyl]methanone (CID 139307696) is [(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-(trifluoromethyl)phenyl]methanone is O=C(c1ccccc1C(F)(F)F)N1CCN2C[C@@H](c3ccc(Cl)cc3)CC[C@@H]2C1.
What is the InChIKey of [(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-(trifluoromethyl)phenyl]methanone?
The InChIKey is AKPOFNWMWYMHPG-FUHWJXTLSA-N. The full InChI is InChI=1S/C22H22ClF3N2O/c23-17-8-5-15(6-9-17)16-7-10-18-14-28(12-11-27(18)13-16)21(29)19-3-1-2-4-20(19)22(24,25)26/h1-6,8-9,16,18H,7,10-14H2/t16-,18+/m0/s1.
What are the key properties of [(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-(trifluoromethyl)phenyl]methanone?
[(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-(trifluoromethyl)phenyl]methanone has a molecular weight of 422.88 g/mol, XLogP of 5.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 139307696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).