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

C20H18F4N2O4S — CID 71009021

IUPAC(3aS,7aR)-2-(4-fluorophenyl)sulfonyl-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)c3ccc(F)cc3)C[C@@H]2CCN1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H18F4N2O4S/c21-14-1-7-17(8-2-14)31(28,29)25-11-13-9-10-26(19(27)18(13)12-25)15-3-5-16(6-4-15)30-20(22,23)24/h1-8,13,18H,9-12H2/t13-,18+/m0/s1
InChIKeyWPSQOKLLQVOTBZ-SCLBCKFNSA-N
MW458.43 g/mol
LogP3.40
Rot. Bonds4

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

(3aS,7aR)-2-(4-fluorophenyl)sulfonyl-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (PubChem CID 71009021) has the molecular formula C20H18F4N2O4S and a molecular weight of 458.43 g/mol. Its IUPAC name is (3aS,7aR)-2-(4-fluorophenyl)sulfonyl-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.

Molecular Properties

Compound Name(3aS,7aR)-2-(4-fluorophenyl)sulfonyl-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
PubChem CID71009021
Molecular FormulaC20H18F4N2O4S
Molecular Weight458.43 g/mol
Exact Mass458.09
IUPAC Name(3aS,7aR)-2-(4-fluorophenyl)sulfonyl-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)c3ccc(F)cc3)C[C@@H]2CCN1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H18F4N2O4S/c21-14-1-7-17(8-2-14)31(28,29)25-11-13-9-10-26(19(27)18(13)12-25)15-3-5-16(6-4-15)30-20(22,23)24/h1-8,13,18H,9-12H2/t13-,18+/m0/s1
InChIKeyWPSQOKLLQVOTBZ-SCLBCKFNSA-N
XLogP3.40
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.43
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aS,7aR)-2-(4-fluorophenyl)sulfonyl-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-(4-fluorophenyl)sulfonyl-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The IUPAC name of (3aS,7aR)-2-(4-fluorophenyl)sulfonyl-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (CID 71009021) is (3aS,7aR)-2-(4-fluorophenyl)sulfonyl-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-(4-fluorophenyl)sulfonyl-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The canonical SMILES for (3aS,7aR)-2-(4-fluorophenyl)sulfonyl-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)c3ccc(F)cc3)C[C@@H]2CCN1c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (3aS,7aR)-2-(4-fluorophenyl)sulfonyl-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The InChIKey is WPSQOKLLQVOTBZ-SCLBCKFNSA-N. The full InChI is InChI=1S/C20H18F4N2O4S/c21-14-1-7-17(8-2-14)31(28,29)25-11-13-9-10-26(19(27)18(13)12-25)15-3-5-16(6-4-15)30-20(22,23)24/h1-8,13,18H,9-12H2/t13-,18+/m0/s1.
What are the key properties of (3aS,7aR)-2-(4-fluorophenyl)sulfonyl-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
(3aS,7aR)-2-(4-fluorophenyl)sulfonyl-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one has a molecular weight of 458.43 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-(4-fluorophenyl)sulfonyl-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is sourced from PubChem (CID 71009021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).