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

C20H26F4N2O5S — CID 155834954

IUPAC(3S,3aS,6aS)-5-(4-fluorophenyl)sulfonyl-3-(piperidin-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](CN3CCCCC3)CO[C@@H]2C1
InChIInChI=1S/C18H25FN2O3S.C2HF3O2/c19-15-4-6-16(7-5-15)25(22,23)21-11-17-14(13-24-18(17)12-21)10-20-8-2-1-3-9-20;3-2(4,5)1(6)7/h4-7,14,17-18H,1-3,8-13H2;(H,6,7)/t14-,17+,18+;/m0./s1
InChIKeyMCUHTKABIPJUFV-QHADQLFXSA-N
MW482.50 g/mol
LogP2.58
Rot. Bonds4

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

(3S,3aS,6aS)-5-(4-fluorophenyl)sulfonyl-3-(piperidin-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 155834954) has the molecular formula C20H26F4N2O5S and a molecular weight of 482.50 g/mol. Its IUPAC name is (3S,3aS,6aS)-5-(4-fluorophenyl)sulfonyl-3-(piperidin-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S,3aS,6aS)-5-(4-fluorophenyl)sulfonyl-3-(piperidin-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid
PubChem CID155834954
Molecular FormulaC20H26F4N2O5S
Molecular Weight482.50 g/mol
Exact Mass482.15
IUPAC Name(3S,3aS,6aS)-5-(4-fluorophenyl)sulfonyl-3-(piperidin-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](CN3CCCCC3)CO[C@@H]2C1
InChIInChI=1S/C18H25FN2O3S.C2HF3O2/c19-15-4-6-16(7-5-15)25(22,23)21-11-17-14(13-24-18(17)12-21)10-20-8-2-1-3-9-20;3-2(4,5)1(6)7/h4-7,14,17-18H,1-3,8-13H2;(H,6,7)/t14-,17+,18+;/m0./s1
InChIKeyMCUHTKABIPJUFV-QHADQLFXSA-N
XLogP2.58
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.50
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,3aS,6aS)-5-(4-fluorophenyl)sulfonyl-3-(piperidin-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 (3S,3aS,6aS)-5-(4-fluorophenyl)sulfonyl-3-(piperidin-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S,3aS,6aS)-5-(4-fluorophenyl)sulfonyl-3-(piperidin-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid (CID 155834954) is (3S,3aS,6aS)-5-(4-fluorophenyl)sulfonyl-3-(piperidin-1-ylmethyl)-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)-5-(4-fluorophenyl)sulfonyl-3-(piperidin-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S,3aS,6aS)-5-(4-fluorophenyl)sulfonyl-3-(piperidin-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](CN3CCCCC3)CO[C@@H]2C1.
What is the InChIKey of (3S,3aS,6aS)-5-(4-fluorophenyl)sulfonyl-3-(piperidin-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid?
The InChIKey is MCUHTKABIPJUFV-QHADQLFXSA-N. The full InChI is InChI=1S/C18H25FN2O3S.C2HF3O2/c19-15-4-6-16(7-5-15)25(22,23)21-11-17-14(13-24-18(17)12-21)10-20-8-2-1-3-9-20;3-2(4,5)1(6)7/h4-7,14,17-18H,1-3,8-13H2;(H,6,7)/t14-,17+,18+;/m0./s1.
What are the key properties of (3S,3aS,6aS)-5-(4-fluorophenyl)sulfonyl-3-(piperidin-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid?
(3S,3aS,6aS)-5-(4-fluorophenyl)sulfonyl-3-(piperidin-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid has a molecular weight of 482.50 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aS)-5-(4-fluorophenyl)sulfonyl-3-(piperidin-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155834954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).