2-[(4-fluorophenyl)methyl]-7-(6-fluoro-3-pyridinyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;2,2,2-trifluoroacetic acid

C24H19F5N2O4S — CID 171692425

IUPAC2-[(4-fluorophenyl)methyl]-7-(6-fluoro-3-pyridinyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S1(=O)c2ccc(-c3ccc(F)nc3)cc2C2CN(Cc3ccc(F)cc3)CC21
InChIInChI=1S/C22H18F2N2O2S.C2HF3O2/c23-17-5-1-14(2-6-17)11-26-12-19-18-9-15(16-4-8-22(24)25-10-16)3-7-20(18)29(27,28)21(19)13-26;3-2(4,5)1(6)7/h1-10,19,21H,11-13H2;(H,6,7)
InChIKeyHKHZCFVLRGRRHE-UHFFFAOYSA-N
MW526.48 g/mol
LogP4.42
Rot. Bonds3

About 2-[(4-fluorophenyl)methyl]-7-(6-fluoro-3-pyridinyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;2,2,2-trifluoroacetic acid

2-[(4-fluorophenyl)methyl]-7-(6-fluoro-3-pyridinyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;2,2,2-trifluoroacetic acid (PubChem CID 171692425) has the molecular formula C24H19F5N2O4S and a molecular weight of 526.48 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-7-(6-fluoro-3-pyridinyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-7-(6-fluoro-3-pyridinyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;2,2,2-trifluoroacetic acid
PubChem CID171692425
Molecular FormulaC24H19F5N2O4S
Molecular Weight526.48 g/mol
Exact Mass526.10
IUPAC Name2-[(4-fluorophenyl)methyl]-7-(6-fluoro-3-pyridinyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S1(=O)c2ccc(-c3ccc(F)nc3)cc2C2CN(Cc3ccc(F)cc3)CC21
InChIInChI=1S/C22H18F2N2O2S.C2HF3O2/c23-17-5-1-14(2-6-17)11-26-12-19-18-9-15(16-4-8-22(24)25-10-16)3-7-20(18)29(27,28)21(19)13-26;3-2(4,5)1(6)7/h1-10,19,21H,11-13H2;(H,6,7)
InChIKeyHKHZCFVLRGRRHE-UHFFFAOYSA-N
XLogP4.42
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.48
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-7-(6-fluoro-3-pyridinyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-7-(6-fluoro-3-pyridinyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;2,2,2-trifluoroacetic acid (CID 171692425) is 2-[(4-fluorophenyl)methyl]-7-(6-fluoro-3-pyridinyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-7-(6-fluoro-3-pyridinyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-7-(6-fluoro-3-pyridinyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S1(=O)c2ccc(-c3ccc(F)nc3)cc2C2CN(Cc3ccc(F)cc3)CC21.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-7-(6-fluoro-3-pyridinyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;2,2,2-trifluoroacetic acid?
The InChIKey is HKHZCFVLRGRRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N2O2S.C2HF3O2/c23-17-5-1-14(2-6-17)11-26-12-19-18-9-15(16-4-8-22(24)25-10-16)3-7-20(18)29(27,28)21(19)13-26;3-2(4,5)1(6)7/h1-10,19,21H,11-13H2;(H,6,7).
What are the key properties of 2-[(4-fluorophenyl)methyl]-7-(6-fluoro-3-pyridinyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;2,2,2-trifluoroacetic acid?
2-[(4-fluorophenyl)methyl]-7-(6-fluoro-3-pyridinyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;2,2,2-trifluoroacetic acid has a molecular weight of 526.48 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-7-(6-fluoro-3-pyridinyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171692425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).