(2S,3aR,9aS)-1-benzoyl-2-[3-(trifluoromethyl)phenyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one

C23H23F3N2O2 — CID 110130826

IUPAC(2S,3aR,9aS)-1-benzoyl-2-[3-(trifluoromethyl)phenyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one
SMILESO=C1CCCC[C@H]2[C@@H](C[C@@H](c3cccc(C(F)(F)F)c3)N2C(=O)c2ccccc2)N1
InChIInChI=1S/C23H23F3N2O2/c24-23(25,26)17-10-6-9-16(13-17)20-14-18-19(11-4-5-12-21(29)27-18)28(20)22(30)15-7-2-1-3-8-15/h1-3,6-10,13,18-20H,4-5,11-12,14H2,(H,27,29)/t18-,19+,20+/m1/s1
InChIKeyNXVUJPBLMRXVFJ-AABGKKOBSA-N
MW416.44 g/mol
LogP4.72
Rot. Bonds2

About (2S,3aR,9aS)-1-benzoyl-2-[3-(trifluoromethyl)phenyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one

(2S,3aR,9aS)-1-benzoyl-2-[3-(trifluoromethyl)phenyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one (PubChem CID 110130826) has the molecular formula C23H23F3N2O2 and a molecular weight of 416.44 g/mol. Its IUPAC name is (2S,3aR,9aS)-1-benzoyl-2-[3-(trifluoromethyl)phenyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one.

Molecular Properties

Compound Name(2S,3aR,9aS)-1-benzoyl-2-[3-(trifluoromethyl)phenyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one
PubChem CID110130826
Molecular FormulaC23H23F3N2O2
Molecular Weight416.44 g/mol
Exact Mass416.17
IUPAC Name(2S,3aR,9aS)-1-benzoyl-2-[3-(trifluoromethyl)phenyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one
SMILESO=C1CCCC[C@H]2[C@@H](C[C@@H](c3cccc(C(F)(F)F)c3)N2C(=O)c2ccccc2)N1
InChIInChI=1S/C23H23F3N2O2/c24-23(25,26)17-10-6-9-16(13-17)20-14-18-19(11-4-5-12-21(29)27-18)28(20)22(30)15-7-2-1-3-8-15/h1-3,6-10,13,18-20H,4-5,11-12,14H2,(H,27,29)/t18-,19+,20+/m1/s1
InChIKeyNXVUJPBLMRXVFJ-AABGKKOBSA-N
XLogP4.72
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S,3aR,9aS)-1-benzoyl-2-[3-(trifluoromethyl)phenyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3aR,9aS)-1-benzoyl-2-[3-(trifluoromethyl)phenyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one?
The IUPAC name of (2S,3aR,9aS)-1-benzoyl-2-[3-(trifluoromethyl)phenyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one (CID 110130826) is (2S,3aR,9aS)-1-benzoyl-2-[3-(trifluoromethyl)phenyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one.
What is the SMILES notation for (2S,3aR,9aS)-1-benzoyl-2-[3-(trifluoromethyl)phenyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one?
The canonical SMILES for (2S,3aR,9aS)-1-benzoyl-2-[3-(trifluoromethyl)phenyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one is O=C1CCCC[C@H]2[C@@H](C[C@@H](c3cccc(C(F)(F)F)c3)N2C(=O)c2ccccc2)N1.
What is the InChIKey of (2S,3aR,9aS)-1-benzoyl-2-[3-(trifluoromethyl)phenyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one?
The InChIKey is NXVUJPBLMRXVFJ-AABGKKOBSA-N. The full InChI is InChI=1S/C23H23F3N2O2/c24-23(25,26)17-10-6-9-16(13-17)20-14-18-19(11-4-5-12-21(29)27-18)28(20)22(30)15-7-2-1-3-8-15/h1-3,6-10,13,18-20H,4-5,11-12,14H2,(H,27,29)/t18-,19+,20+/m1/s1.
What are the key properties of (2S,3aR,9aS)-1-benzoyl-2-[3-(trifluoromethyl)phenyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one?
(2S,3aR,9aS)-1-benzoyl-2-[3-(trifluoromethyl)phenyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one has a molecular weight of 416.44 g/mol, XLogP of 4.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,9aS)-1-benzoyl-2-[3-(trifluoromethyl)phenyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one is sourced from PubChem (CID 110130826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).