(3R,3aS,6aS)-5-(4-fluorophenyl)sulfonyl-3-(pyrrolidin-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid

C19H24F4N2O5S — CID 155831798

IUPAC(3R,3aS,6aS)-5-(4-fluorophenyl)sulfonyl-3-(pyrrolidin-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(c1ccc(F)cc1)N1C[C@@H]2[C@H](CN3CCCC3)CO[C@@H]2C1
InChIInChI=1S/C17H23FN2O3S.C2HF3O2/c18-14-3-5-15(6-4-14)24(21,22)20-10-16-13(12-23-17(16)11-20)9-19-7-1-2-8-19;3-2(4,5)1(6)7/h3-6,13,16-17H,1-2,7-12H2;(H,6,7)/t13-,16-,17-;/m1./s1
InChIKeyRUUCYXLAUHIMLU-WGUYJYMSSA-N
MW468.47 g/mol
LogP2.19
Rot. Bonds4

About (3R,3aS,6aS)-5-(4-fluorophenyl)sulfonyl-3-(pyrrolidin-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid

(3R,3aS,6aS)-5-(4-fluorophenyl)sulfonyl-3-(pyrrolidin-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 155831798) has the molecular formula C19H24F4N2O5S and a molecular weight of 468.47 g/mol. Its IUPAC name is (3R,3aS,6aS)-5-(4-fluorophenyl)sulfonyl-3-(pyrrolidin-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3R,3aS,6aS)-5-(4-fluorophenyl)sulfonyl-3-(pyrrolidin-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid
PubChem CID155831798
Molecular FormulaC19H24F4N2O5S
Molecular Weight468.47 g/mol
Exact Mass468.13
IUPAC Name(3R,3aS,6aS)-5-(4-fluorophenyl)sulfonyl-3-(pyrrolidin-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(c1ccc(F)cc1)N1C[C@@H]2[C@H](CN3CCCC3)CO[C@@H]2C1
InChIInChI=1S/C17H23FN2O3S.C2HF3O2/c18-14-3-5-15(6-4-14)24(21,22)20-10-16-13(12-23-17(16)11-20)9-19-7-1-2-8-19;3-2(4,5)1(6)7/h3-6,13,16-17H,1-2,7-12H2;(H,6,7)/t13-,16-,17-;/m1./s1
InChIKeyRUUCYXLAUHIMLU-WGUYJYMSSA-N
XLogP2.19
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.47
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R,3aS,6aS)-5-(4-fluorophenyl)sulfonyl-3-(pyrrolidin-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aS)-5-(4-fluorophenyl)sulfonyl-3-(pyrrolidin-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid?
The IUPAC name of (3R,3aS,6aS)-5-(4-fluorophenyl)sulfonyl-3-(pyrrolidin-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid (CID 155831798) is (3R,3aS,6aS)-5-(4-fluorophenyl)sulfonyl-3-(pyrrolidin-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3R,3aS,6aS)-5-(4-fluorophenyl)sulfonyl-3-(pyrrolidin-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3R,3aS,6aS)-5-(4-fluorophenyl)sulfonyl-3-(pyrrolidin-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(c1ccc(F)cc1)N1C[C@@H]2[C@H](CN3CCCC3)CO[C@@H]2C1.
What is the InChIKey of (3R,3aS,6aS)-5-(4-fluorophenyl)sulfonyl-3-(pyrrolidin-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid?
The InChIKey is RUUCYXLAUHIMLU-WGUYJYMSSA-N. The full InChI is InChI=1S/C17H23FN2O3S.C2HF3O2/c18-14-3-5-15(6-4-14)24(21,22)20-10-16-13(12-23-17(16)11-20)9-19-7-1-2-8-19;3-2(4,5)1(6)7/h3-6,13,16-17H,1-2,7-12H2;(H,6,7)/t13-,16-,17-;/m1./s1.
What are the key properties of (3R,3aS,6aS)-5-(4-fluorophenyl)sulfonyl-3-(pyrrolidin-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid?
(3R,3aS,6aS)-5-(4-fluorophenyl)sulfonyl-3-(pyrrolidin-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid has a molecular weight of 468.47 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6aS)-5-(4-fluorophenyl)sulfonyl-3-(pyrrolidin-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155831798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).