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

C18H23F3N2O4S — CID 71009110

IUPAC(3aS,7aR)-2-(2-methylpropylsulfonyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESCC(C)CS(=O)(=O)N1C[C@@H]2CCN(c3ccc(OC(F)(F)F)cc3)C(=O)[C@@H]2C1
InChIInChI=1S/C18H23F3N2O4S/c1-12(2)11-28(25,26)22-9-13-7-8-23(17(24)16(13)10-22)14-3-5-15(6-4-14)27-18(19,20)21/h3-6,12-13,16H,7-11H2,1-2H3/t13-,16+/m0/s1
InChIKeyYXAQHOMOMXWBST-XJKSGUPXSA-N
MW420.45 g/mol
LogP2.86
Rot. Bonds5

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

(3aS,7aR)-2-(2-methylpropylsulfonyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (PubChem CID 71009110) has the molecular formula C18H23F3N2O4S and a molecular weight of 420.45 g/mol. Its IUPAC name is (3aS,7aR)-2-(2-methylpropylsulfonyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.

Molecular Properties

Compound Name(3aS,7aR)-2-(2-methylpropylsulfonyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
PubChem CID71009110
Molecular FormulaC18H23F3N2O4S
Molecular Weight420.45 g/mol
Exact Mass420.13
IUPAC Name(3aS,7aR)-2-(2-methylpropylsulfonyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESCC(C)CS(=O)(=O)N1C[C@@H]2CCN(c3ccc(OC(F)(F)F)cc3)C(=O)[C@@H]2C1
InChIInChI=1S/C18H23F3N2O4S/c1-12(2)11-28(25,26)22-9-13-7-8-23(17(24)16(13)10-22)14-3-5-15(6-4-14)27-18(19,20)21/h3-6,12-13,16H,7-11H2,1-2H3/t13-,16+/m0/s1
InChIKeyYXAQHOMOMXWBST-XJKSGUPXSA-N
XLogP2.86
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aS,7aR)-2-(2-methylpropylsulfonyl)-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-(2-methylpropylsulfonyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The IUPAC name of (3aS,7aR)-2-(2-methylpropylsulfonyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (CID 71009110) is (3aS,7aR)-2-(2-methylpropylsulfonyl)-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-(2-methylpropylsulfonyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The canonical SMILES for (3aS,7aR)-2-(2-methylpropylsulfonyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is CC(C)CS(=O)(=O)N1C[C@@H]2CCN(c3ccc(OC(F)(F)F)cc3)C(=O)[C@@H]2C1.
What is the InChIKey of (3aS,7aR)-2-(2-methylpropylsulfonyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The InChIKey is YXAQHOMOMXWBST-XJKSGUPXSA-N. The full InChI is InChI=1S/C18H23F3N2O4S/c1-12(2)11-28(25,26)22-9-13-7-8-23(17(24)16(13)10-22)14-3-5-15(6-4-14)27-18(19,20)21/h3-6,12-13,16H,7-11H2,1-2H3/t13-,16+/m0/s1.
What are the key properties of (3aS,7aR)-2-(2-methylpropylsulfonyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
(3aS,7aR)-2-(2-methylpropylsulfonyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one has a molecular weight of 420.45 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-(2-methylpropylsulfonyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is sourced from PubChem (CID 71009110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).