(3aR,6aS)-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride

C14H18ClF3N2O2S — CID 120665429

IUPAC(3aR,6aS)-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
SMILESCl.O=S(=O)(Cc1cccc(C(F)(F)F)c1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C14H17F3N2O2S.ClH/c15-14(16,17)13-3-1-2-10(4-13)9-22(20,21)19-7-11-5-18-6-12(11)8-19;/h1-4,11-12,18H,5-9H2;1H/t11-,12+;
InChIKeyWCEFFFAHYOSJPH-IWKKHLOMSA-N
MW370.82 g/mol
LogP2.11
Rot. Bonds3

About (3aR,6aS)-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride

(3aR,6aS)-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride (PubChem CID 120665429) has the molecular formula C14H18ClF3N2O2S and a molecular weight of 370.82 g/mol. Its IUPAC name is (3aR,6aS)-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride.

Molecular Properties

Compound Name(3aR,6aS)-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
PubChem CID120665429
Molecular FormulaC14H18ClF3N2O2S
Molecular Weight370.82 g/mol
Exact Mass370.07
IUPAC Name(3aR,6aS)-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
SMILESCl.O=S(=O)(Cc1cccc(C(F)(F)F)c1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C14H17F3N2O2S.ClH/c15-14(16,17)13-3-1-2-10(4-13)9-22(20,21)19-7-11-5-18-6-12(11)8-19;/h1-4,11-12,18H,5-9H2;1H/t11-,12+;
InChIKeyWCEFFFAHYOSJPH-IWKKHLOMSA-N
XLogP2.11
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.82
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aR,6aS)-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride with MolForge

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Related Compounds

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CID 120665336
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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The IUPAC name of (3aR,6aS)-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride (CID 120665429) is (3aR,6aS)-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride.
What is the SMILES notation for (3aR,6aS)-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The canonical SMILES for (3aR,6aS)-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride is Cl.O=S(=O)(Cc1cccc(C(F)(F)F)c1)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of (3aR,6aS)-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The InChIKey is WCEFFFAHYOSJPH-IWKKHLOMSA-N. The full InChI is InChI=1S/C14H17F3N2O2S.ClH/c15-14(16,17)13-3-1-2-10(4-13)9-22(20,21)19-7-11-5-18-6-12(11)8-19;/h1-4,11-12,18H,5-9H2;1H/t11-,12+;.
What are the key properties of (3aR,6aS)-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
(3aR,6aS)-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride has a molecular weight of 370.82 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride is sourced from PubChem (CID 120665429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).