3-[4-[(4-fluorocyclohepta-1,3,5-trien-1-yl)-(4-fluorophenyl)methoxy]iminopiperidin-1-yl]sulfonylbenzamide

C26H25F2N3O4S — CID 143610219

IUPAC3-[4-[(4-fluorocyclohepta-1,3,5-trien-1-yl)-(4-fluorophenyl)methoxy]iminopiperidin-1-yl]sulfonylbenzamide
SMILESNC(=O)c1cccc(S(=O)(=O)N2CCC(=NOC(C3=CC=C(F)C=CC3)c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C26H25F2N3O4S/c27-21-5-1-3-18(7-10-21)25(19-8-11-22(28)12-9-19)35-30-23-13-15-31(16-14-23)36(33,34)24-6-2-4-20(17-24)26(29)32/h1-2,4-12,17,25H,3,13-16H2,(H2,29,32)
InChIKeyBFVOQSIQCRRMMX-UHFFFAOYSA-N
MW513.57 g/mol
LogP4.56
Rot. Bonds7

About 3-[4-[(4-fluorocyclohepta-1,3,5-trien-1-yl)-(4-fluorophenyl)methoxy]iminopiperidin-1-yl]sulfonylbenzamide

3-[4-[(4-fluorocyclohepta-1,3,5-trien-1-yl)-(4-fluorophenyl)methoxy]iminopiperidin-1-yl]sulfonylbenzamide (PubChem CID 143610219) has the molecular formula C26H25F2N3O4S and a molecular weight of 513.57 g/mol. Its IUPAC name is 3-[4-[(4-fluorocyclohepta-1,3,5-trien-1-yl)-(4-fluorophenyl)methoxy]iminopiperidin-1-yl]sulfonylbenzamide.

Molecular Properties

Compound Name3-[4-[(4-fluorocyclohepta-1,3,5-trien-1-yl)-(4-fluorophenyl)methoxy]iminopiperidin-1-yl]sulfonylbenzamide
PubChem CID143610219
Molecular FormulaC26H25F2N3O4S
Molecular Weight513.57 g/mol
Exact Mass513.15
IUPAC Name3-[4-[(4-fluorocyclohepta-1,3,5-trien-1-yl)-(4-fluorophenyl)methoxy]iminopiperidin-1-yl]sulfonylbenzamide
SMILESNC(=O)c1cccc(S(=O)(=O)N2CCC(=NOC(C3=CC=C(F)C=CC3)c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C26H25F2N3O4S/c27-21-5-1-3-18(7-10-21)25(19-8-11-22(28)12-9-19)35-30-23-13-15-31(16-14-23)36(33,34)24-6-2-4-20(17-24)26(29)32/h1-2,4-12,17,25H,3,13-16H2,(H2,29,32)
InChIKeyBFVOQSIQCRRMMX-UHFFFAOYSA-N
XLogP4.56
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.57
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-fluorocyclohepta-1,3,5-trien-1-yl)-(4-fluorophenyl)methoxy]iminopiperidin-1-yl]sulfonylbenzamide?
The IUPAC name of 3-[4-[(4-fluorocyclohepta-1,3,5-trien-1-yl)-(4-fluorophenyl)methoxy]iminopiperidin-1-yl]sulfonylbenzamide (CID 143610219) is 3-[4-[(4-fluorocyclohepta-1,3,5-trien-1-yl)-(4-fluorophenyl)methoxy]iminopiperidin-1-yl]sulfonylbenzamide.
What is the SMILES notation for 3-[4-[(4-fluorocyclohepta-1,3,5-trien-1-yl)-(4-fluorophenyl)methoxy]iminopiperidin-1-yl]sulfonylbenzamide?
The canonical SMILES for 3-[4-[(4-fluorocyclohepta-1,3,5-trien-1-yl)-(4-fluorophenyl)methoxy]iminopiperidin-1-yl]sulfonylbenzamide is NC(=O)c1cccc(S(=O)(=O)N2CCC(=NOC(C3=CC=C(F)C=CC3)c3ccc(F)cc3)CC2)c1.
What is the InChIKey of 3-[4-[(4-fluorocyclohepta-1,3,5-trien-1-yl)-(4-fluorophenyl)methoxy]iminopiperidin-1-yl]sulfonylbenzamide?
The InChIKey is BFVOQSIQCRRMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N3O4S/c27-21-5-1-3-18(7-10-21)25(19-8-11-22(28)12-9-19)35-30-23-13-15-31(16-14-23)36(33,34)24-6-2-4-20(17-24)26(29)32/h1-2,4-12,17,25H,3,13-16H2,(H2,29,32).
What are the key properties of 3-[4-[(4-fluorocyclohepta-1,3,5-trien-1-yl)-(4-fluorophenyl)methoxy]iminopiperidin-1-yl]sulfonylbenzamide?
3-[4-[(4-fluorocyclohepta-1,3,5-trien-1-yl)-(4-fluorophenyl)methoxy]iminopiperidin-1-yl]sulfonylbenzamide has a molecular weight of 513.57 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-fluorocyclohepta-1,3,5-trien-1-yl)-(4-fluorophenyl)methoxy]iminopiperidin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 143610219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).