(3aS,6aR)-1-[(3-fluorophenyl)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid

C16H20F4N2O4S — CID 155826874

IUPAC(3aS,6aR)-1-[(3-fluorophenyl)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1CC[C@@H]2[C@@H]1CCN2Cc1cccc(F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H19FN2O2S.C2HF3O2/c1-20(18,19)17-8-6-13-14(17)5-7-16(13)10-11-3-2-4-12(15)9-11;3-2(4,5)1(6)7/h2-4,9,13-14H,5-8,10H2,1H3;(H,6,7)/t13-,14+;/m1./s1
InChIKeyWIATWVBGYFDGQQ-DFQHDRSWSA-N
MW412.41 g/mol
LogP2.07
Rot. Bonds3

About (3aS,6aR)-1-[(3-fluorophenyl)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid

(3aS,6aR)-1-[(3-fluorophenyl)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 155826874) has the molecular formula C16H20F4N2O4S and a molecular weight of 412.41 g/mol. Its IUPAC name is (3aS,6aR)-1-[(3-fluorophenyl)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aS,6aR)-1-[(3-fluorophenyl)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
PubChem CID155826874
Molecular FormulaC16H20F4N2O4S
Molecular Weight412.41 g/mol
Exact Mass412.11
IUPAC Name(3aS,6aR)-1-[(3-fluorophenyl)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1CC[C@@H]2[C@@H]1CCN2Cc1cccc(F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H19FN2O2S.C2HF3O2/c1-20(18,19)17-8-6-13-14(17)5-7-16(13)10-11-3-2-4-12(15)9-11;3-2(4,5)1(6)7/h2-4,9,13-14H,5-8,10H2,1H3;(H,6,7)/t13-,14+;/m1./s1
InChIKeyWIATWVBGYFDGQQ-DFQHDRSWSA-N
XLogP2.07
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-1-[(3-fluorophenyl)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aS,6aR)-1-[(3-fluorophenyl)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid (CID 155826874) is (3aS,6aR)-1-[(3-fluorophenyl)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aS,6aR)-1-[(3-fluorophenyl)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aS,6aR)-1-[(3-fluorophenyl)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid is CS(=O)(=O)N1CC[C@@H]2[C@@H]1CCN2Cc1cccc(F)c1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,6aR)-1-[(3-fluorophenyl)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The InChIKey is WIATWVBGYFDGQQ-DFQHDRSWSA-N. The full InChI is InChI=1S/C14H19FN2O2S.C2HF3O2/c1-20(18,19)17-8-6-13-14(17)5-7-16(13)10-11-3-2-4-12(15)9-11;3-2(4,5)1(6)7/h2-4,9,13-14H,5-8,10H2,1H3;(H,6,7)/t13-,14+;/m1./s1.
What are the key properties of (3aS,6aR)-1-[(3-fluorophenyl)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
(3aS,6aR)-1-[(3-fluorophenyl)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid has a molecular weight of 412.41 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-1-[(3-fluorophenyl)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).