[(3R,7S,9aR)-3-benzyl-2-[3,5-bis(trifluoromethyl)benzoyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl] methanesulfonate

C25H26F6N2O4S — CID 86598344

IUPAC[(3R,7S,9aR)-3-benzyl-2-[3,5-bis(trifluoromethyl)benzoyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@H]1CC[C@@H]2CN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](Cc3ccccc3)CN2C1
InChIInChI=1S/C25H26F6N2O4S/c1-38(35,36)37-22-8-7-20-14-33(21(13-32(20)15-22)9-16-5-3-2-4-6-16)23(34)17-10-18(24(26,27)28)12-19(11-17)25(29,30)31/h2-6,10-12,20-22H,7-9,13-15H2,1H3/t20-,21-,22+/m1/s1
InChIKeySKRCKCSFDGFDHF-VSKRKVRLSA-N
MW564.55 g/mol
LogP4.60
Rot. Bonds5

About [(3R,7S,9aR)-3-benzyl-2-[3,5-bis(trifluoromethyl)benzoyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl] methanesulfonate

[(3R,7S,9aR)-3-benzyl-2-[3,5-bis(trifluoromethyl)benzoyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl] methanesulfonate (PubChem CID 86598344) has the molecular formula C25H26F6N2O4S and a molecular weight of 564.55 g/mol. Its IUPAC name is [(3R,7S,9aR)-3-benzyl-2-[3,5-bis(trifluoromethyl)benzoyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl] methanesulfonate.

Molecular Properties

Compound Name[(3R,7S,9aR)-3-benzyl-2-[3,5-bis(trifluoromethyl)benzoyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl] methanesulfonate
PubChem CID86598344
Molecular FormulaC25H26F6N2O4S
Molecular Weight564.55 g/mol
Exact Mass564.15
IUPAC Name[(3R,7S,9aR)-3-benzyl-2-[3,5-bis(trifluoromethyl)benzoyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@H]1CC[C@@H]2CN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](Cc3ccccc3)CN2C1
InChIInChI=1S/C25H26F6N2O4S/c1-38(35,36)37-22-8-7-20-14-33(21(13-32(20)15-22)9-16-5-3-2-4-6-16)23(34)17-10-18(24(26,27)28)12-19(11-17)25(29,30)31/h2-6,10-12,20-22H,7-9,13-15H2,1H3/t20-,21-,22+/m1/s1
InChIKeySKRCKCSFDGFDHF-VSKRKVRLSA-N
XLogP4.60
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.55
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(3R,7S,9aR)-3-benzyl-2-[3,5-bis(trifluoromethyl)benzoyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl] methanesulfonate 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 [(3R,7S,9aR)-3-benzyl-2-[3,5-bis(trifluoromethyl)benzoyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl] methanesulfonate?
The IUPAC name of [(3R,7S,9aR)-3-benzyl-2-[3,5-bis(trifluoromethyl)benzoyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl] methanesulfonate (CID 86598344) is [(3R,7S,9aR)-3-benzyl-2-[3,5-bis(trifluoromethyl)benzoyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl] methanesulfonate.
What is the SMILES notation for [(3R,7S,9aR)-3-benzyl-2-[3,5-bis(trifluoromethyl)benzoyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl] methanesulfonate?
The canonical SMILES for [(3R,7S,9aR)-3-benzyl-2-[3,5-bis(trifluoromethyl)benzoyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl] methanesulfonate is CS(=O)(=O)O[C@H]1CC[C@@H]2CN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](Cc3ccccc3)CN2C1.
What is the InChIKey of [(3R,7S,9aR)-3-benzyl-2-[3,5-bis(trifluoromethyl)benzoyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl] methanesulfonate?
The InChIKey is SKRCKCSFDGFDHF-VSKRKVRLSA-N. The full InChI is InChI=1S/C25H26F6N2O4S/c1-38(35,36)37-22-8-7-20-14-33(21(13-32(20)15-22)9-16-5-3-2-4-6-16)23(34)17-10-18(24(26,27)28)12-19(11-17)25(29,30)31/h2-6,10-12,20-22H,7-9,13-15H2,1H3/t20-,21-,22+/m1/s1.
What are the key properties of [(3R,7S,9aR)-3-benzyl-2-[3,5-bis(trifluoromethyl)benzoyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl] methanesulfonate?
[(3R,7S,9aR)-3-benzyl-2-[3,5-bis(trifluoromethyl)benzoyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl] methanesulfonate has a molecular weight of 564.55 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,7S,9aR)-3-benzyl-2-[3,5-bis(trifluoromethyl)benzoyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl] methanesulfonate is sourced from PubChem (CID 86598344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).