(3aS,7aR)-2-benzylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one

C21H21F3N2O4S — CID 71008866

IUPAC(3aS,7aR)-2-benzylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESO=C1[C@@H]2CN(S(=O)(=O)Cc3ccccc3)C[C@@H]2CCN1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H21F3N2O4S/c22-21(23,24)30-18-8-6-17(7-9-18)26-11-10-16-12-25(13-19(16)20(26)27)31(28,29)14-15-4-2-1-3-5-15/h1-9,16,19H,10-14H2/t16-,19+/m0/s1
InChIKeyABDCELHRYJDOPX-QFBILLFUSA-N
MW454.47 g/mol
LogP3.40
Rot. Bonds5

About (3aS,7aR)-2-benzylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one

(3aS,7aR)-2-benzylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (PubChem CID 71008866) has the molecular formula C21H21F3N2O4S and a molecular weight of 454.47 g/mol. Its IUPAC name is (3aS,7aR)-2-benzylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.

Molecular Properties

Compound Name(3aS,7aR)-2-benzylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
PubChem CID71008866
Molecular FormulaC21H21F3N2O4S
Molecular Weight454.47 g/mol
Exact Mass454.12
IUPAC Name(3aS,7aR)-2-benzylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESO=C1[C@@H]2CN(S(=O)(=O)Cc3ccccc3)C[C@@H]2CCN1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H21F3N2O4S/c22-21(23,24)30-18-8-6-17(7-9-18)26-11-10-16-12-25(13-19(16)20(26)27)31(28,29)14-15-4-2-1-3-5-15/h1-9,16,19H,10-14H2/t16-,19+/m0/s1
InChIKeyABDCELHRYJDOPX-QFBILLFUSA-N
XLogP3.40
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aS,7aR)-2-benzylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2-benzylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The IUPAC name of (3aS,7aR)-2-benzylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (CID 71008866) is (3aS,7aR)-2-benzylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.
What is the SMILES notation for (3aS,7aR)-2-benzylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The canonical SMILES for (3aS,7aR)-2-benzylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is O=C1[C@@H]2CN(S(=O)(=O)Cc3ccccc3)C[C@@H]2CCN1c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (3aS,7aR)-2-benzylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The InChIKey is ABDCELHRYJDOPX-QFBILLFUSA-N. The full InChI is InChI=1S/C21H21F3N2O4S/c22-21(23,24)30-18-8-6-17(7-9-18)26-11-10-16-12-25(13-19(16)20(26)27)31(28,29)14-15-4-2-1-3-5-15/h1-9,16,19H,10-14H2/t16-,19+/m0/s1.
What are the key properties of (3aS,7aR)-2-benzylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
(3aS,7aR)-2-benzylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one has a molecular weight of 454.47 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-benzylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is sourced from PubChem (CID 71008866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).