(3S,3aS,6aS)-3-[(2-fluorophenoxy)methyl]-5-(thian-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid

C20H25F4NO4S — CID 155848240

IUPAC(3S,3aS,6aS)-3-[(2-fluorophenoxy)methyl]-5-(thian-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid
SMILESFc1ccccc1OC[C@@H]1CO[C@@H]2CN(C3CCSCC3)C[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24FNO2S.C2HF3O2/c19-16-3-1-2-4-17(16)21-11-13-12-22-18-10-20(9-15(13)18)14-5-7-23-8-6-14;3-2(4,5)1(6)7/h1-4,13-15,18H,5-12H2;(H,6,7)/t13-,15-,18-;/m1./s1
InChIKeyXMDMKQMTWZJREC-ZRCLMYKLSA-N
MW451.48 g/mol
LogP3.68
Rot. Bonds4

About (3S,3aS,6aS)-3-[(2-fluorophenoxy)methyl]-5-(thian-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid

(3S,3aS,6aS)-3-[(2-fluorophenoxy)methyl]-5-(thian-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 155848240) has the molecular formula C20H25F4NO4S and a molecular weight of 451.48 g/mol. Its IUPAC name is (3S,3aS,6aS)-3-[(2-fluorophenoxy)methyl]-5-(thian-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S,3aS,6aS)-3-[(2-fluorophenoxy)methyl]-5-(thian-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid
PubChem CID155848240
Molecular FormulaC20H25F4NO4S
Molecular Weight451.48 g/mol
Exact Mass451.14
IUPAC Name(3S,3aS,6aS)-3-[(2-fluorophenoxy)methyl]-5-(thian-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid
SMILESFc1ccccc1OC[C@@H]1CO[C@@H]2CN(C3CCSCC3)C[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24FNO2S.C2HF3O2/c19-16-3-1-2-4-17(16)21-11-13-12-22-18-10-20(9-15(13)18)14-5-7-23-8-6-14;3-2(4,5)1(6)7/h1-4,13-15,18H,5-12H2;(H,6,7)/t13-,15-,18-;/m1./s1
InChIKeyXMDMKQMTWZJREC-ZRCLMYKLSA-N
XLogP3.68
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,3aS,6aS)-3-[(2-fluorophenoxy)methyl]-5-(thian-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aS)-3-[(2-fluorophenoxy)methyl]-5-(thian-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S,3aS,6aS)-3-[(2-fluorophenoxy)methyl]-5-(thian-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid (CID 155848240) is (3S,3aS,6aS)-3-[(2-fluorophenoxy)methyl]-5-(thian-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S,3aS,6aS)-3-[(2-fluorophenoxy)methyl]-5-(thian-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S,3aS,6aS)-3-[(2-fluorophenoxy)methyl]-5-(thian-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid is Fc1ccccc1OC[C@@H]1CO[C@@H]2CN(C3CCSCC3)C[C@H]12.O=C(O)C(F)(F)F.
What is the InChIKey of (3S,3aS,6aS)-3-[(2-fluorophenoxy)methyl]-5-(thian-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid?
The InChIKey is XMDMKQMTWZJREC-ZRCLMYKLSA-N. The full InChI is InChI=1S/C18H24FNO2S.C2HF3O2/c19-16-3-1-2-4-17(16)21-11-13-12-22-18-10-20(9-15(13)18)14-5-7-23-8-6-14;3-2(4,5)1(6)7/h1-4,13-15,18H,5-12H2;(H,6,7)/t13-,15-,18-;/m1./s1.
What are the key properties of (3S,3aS,6aS)-3-[(2-fluorophenoxy)methyl]-5-(thian-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid?
(3S,3aS,6aS)-3-[(2-fluorophenoxy)methyl]-5-(thian-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid has a molecular weight of 451.48 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aS)-3-[(2-fluorophenoxy)methyl]-5-(thian-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155848240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).