7-(4-fluorophenyl)-2-(pyridin-3-ylmethyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid)

C26H21F7N2O6S — CID 155831728

IUPAC7-(4-fluorophenyl)-2-(pyridin-3-ylmethyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=S1(=O)c2ccc(-c3ccc(F)cc3)cc2C2CN(Cc3cccnc3)CC21
InChIInChI=1S/C22H19FN2O2S.2C2HF3O2/c23-18-6-3-16(4-7-18)17-5-8-21-19(10-17)20-13-25(14-22(20)28(21,26)27)12-15-2-1-9-24-11-15;2*3-2(4,5)1(6)7/h1-11,20,22H,12-14H2;2*(H,6,7)
InChIKeyVSUQDNICHXDQTH-UHFFFAOYSA-N
MW622.52 g/mol
LogP4.91
Rot. Bonds3

About 7-(4-fluorophenyl)-2-(pyridin-3-ylmethyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid)

7-(4-fluorophenyl)-2-(pyridin-3-ylmethyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155831728) has the molecular formula C26H21F7N2O6S and a molecular weight of 622.52 g/mol. Its IUPAC name is 7-(4-fluorophenyl)-2-(pyridin-3-ylmethyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name7-(4-fluorophenyl)-2-(pyridin-3-ylmethyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid)
PubChem CID155831728
Molecular FormulaC26H21F7N2O6S
Molecular Weight622.52 g/mol
Exact Mass622.10
IUPAC Name7-(4-fluorophenyl)-2-(pyridin-3-ylmethyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=S1(=O)c2ccc(-c3ccc(F)cc3)cc2C2CN(Cc3cccnc3)CC21
InChIInChI=1S/C22H19FN2O2S.2C2HF3O2/c23-18-6-3-16(4-7-18)17-5-8-21-19(10-17)20-13-25(14-22(20)28(21,26)27)12-15-2-1-9-24-11-15;2*3-2(4,5)1(6)7/h1-11,20,22H,12-14H2;2*(H,6,7)
InChIKeyVSUQDNICHXDQTH-UHFFFAOYSA-N
XLogP4.91
TPSA124.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.52
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-(4-fluorophenyl)-2-(pyridin-3-ylmethyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(4-fluorophenyl)-2-(pyridin-3-ylmethyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 7-(4-fluorophenyl)-2-(pyridin-3-ylmethyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid) (CID 155831728) is 7-(4-fluorophenyl)-2-(pyridin-3-ylmethyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 7-(4-fluorophenyl)-2-(pyridin-3-ylmethyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 7-(4-fluorophenyl)-2-(pyridin-3-ylmethyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=S1(=O)c2ccc(-c3ccc(F)cc3)cc2C2CN(Cc3cccnc3)CC21.
What is the InChIKey of 7-(4-fluorophenyl)-2-(pyridin-3-ylmethyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is VSUQDNICHXDQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O2S.2C2HF3O2/c23-18-6-3-16(4-7-18)17-5-8-21-19(10-17)20-13-25(14-22(20)28(21,26)27)12-15-2-1-9-24-11-15;2*3-2(4,5)1(6)7/h1-11,20,22H,12-14H2;2*(H,6,7).
What are the key properties of 7-(4-fluorophenyl)-2-(pyridin-3-ylmethyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid)?
7-(4-fluorophenyl)-2-(pyridin-3-ylmethyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 622.52 g/mol, XLogP of 4.91, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluorophenyl)-2-(pyridin-3-ylmethyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155831728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).