1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-[2-[4-[(4-methyl-1,3-dioxetan-2-yl)methyl]piperazin-1-yl]ethylidene]-4-sulfanylpiperidin-1-yl]ethanone

C26H36FN3O3S — CID 89125675

IUPAC1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-[2-[4-[(4-methyl-1,3-dioxetan-2-yl)methyl]piperazin-1-yl]ethylidene]-4-sulfanylpiperidin-1-yl]ethanone
SMILESCC1OC(CN2CCN(C/C=C3\CN(C(C(=O)C4CC4)c4ccccc4F)CCC3S)CC2)O1
InChIInChI=1S/C26H36FN3O3S/c1-18-32-24(33-18)17-29-14-12-28(13-15-29)10-8-20-16-30(11-9-23(20)34)25(26(31)19-6-7-19)21-4-2-3-5-22(21)27/h2-5,8,18-19,23-25,34H,6-7,9-17H2,1H3/b20-8+
InChIKeySIUOYMPPFDGPRJ-DNTJNYDQSA-N
MW489.66 g/mol
LogP3.11
Rot. Bonds8

About 1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-[2-[4-[(4-methyl-1,3-dioxetan-2-yl)methyl]piperazin-1-yl]ethylidene]-4-sulfanylpiperidin-1-yl]ethanone

1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-[2-[4-[(4-methyl-1,3-dioxetan-2-yl)methyl]piperazin-1-yl]ethylidene]-4-sulfanylpiperidin-1-yl]ethanone (PubChem CID 89125675) has the molecular formula C26H36FN3O3S and a molecular weight of 489.66 g/mol. Its IUPAC name is 1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-[2-[4-[(4-methyl-1,3-dioxetan-2-yl)methyl]piperazin-1-yl]ethylidene]-4-sulfanylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-[2-[4-[(4-methyl-1,3-dioxetan-2-yl)methyl]piperazin-1-yl]ethylidene]-4-sulfanylpiperidin-1-yl]ethanone
PubChem CID89125675
Molecular FormulaC26H36FN3O3S
Molecular Weight489.66 g/mol
Exact Mass489.25
IUPAC Name1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-[2-[4-[(4-methyl-1,3-dioxetan-2-yl)methyl]piperazin-1-yl]ethylidene]-4-sulfanylpiperidin-1-yl]ethanone
SMILESCC1OC(CN2CCN(C/C=C3\CN(C(C(=O)C4CC4)c4ccccc4F)CCC3S)CC2)O1
InChIInChI=1S/C26H36FN3O3S/c1-18-32-24(33-18)17-29-14-12-28(13-15-29)10-8-20-16-30(11-9-23(20)34)25(26(31)19-6-7-19)21-4-2-3-5-22(21)27/h2-5,8,18-19,23-25,34H,6-7,9-17H2,1H3/b20-8+
InChIKeySIUOYMPPFDGPRJ-DNTJNYDQSA-N
XLogP3.11
TPSA45.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.66
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-[2-[4-[(4-methyl-1,3-dioxetan-2-yl)methyl]piperazin-1-yl]ethylidene]-4-sulfanylpiperidin-1-yl]ethanone?
The IUPAC name of 1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-[2-[4-[(4-methyl-1,3-dioxetan-2-yl)methyl]piperazin-1-yl]ethylidene]-4-sulfanylpiperidin-1-yl]ethanone (CID 89125675) is 1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-[2-[4-[(4-methyl-1,3-dioxetan-2-yl)methyl]piperazin-1-yl]ethylidene]-4-sulfanylpiperidin-1-yl]ethanone.
What is the SMILES notation for 1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-[2-[4-[(4-methyl-1,3-dioxetan-2-yl)methyl]piperazin-1-yl]ethylidene]-4-sulfanylpiperidin-1-yl]ethanone?
The canonical SMILES for 1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-[2-[4-[(4-methyl-1,3-dioxetan-2-yl)methyl]piperazin-1-yl]ethylidene]-4-sulfanylpiperidin-1-yl]ethanone is CC1OC(CN2CCN(C/C=C3\CN(C(C(=O)C4CC4)c4ccccc4F)CCC3S)CC2)O1.
What is the InChIKey of 1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-[2-[4-[(4-methyl-1,3-dioxetan-2-yl)methyl]piperazin-1-yl]ethylidene]-4-sulfanylpiperidin-1-yl]ethanone?
The InChIKey is SIUOYMPPFDGPRJ-DNTJNYDQSA-N. The full InChI is InChI=1S/C26H36FN3O3S/c1-18-32-24(33-18)17-29-14-12-28(13-15-29)10-8-20-16-30(11-9-23(20)34)25(26(31)19-6-7-19)21-4-2-3-5-22(21)27/h2-5,8,18-19,23-25,34H,6-7,9-17H2,1H3/b20-8+.
What are the key properties of 1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-[2-[4-[(4-methyl-1,3-dioxetan-2-yl)methyl]piperazin-1-yl]ethylidene]-4-sulfanylpiperidin-1-yl]ethanone?
1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-[2-[4-[(4-methyl-1,3-dioxetan-2-yl)methyl]piperazin-1-yl]ethylidene]-4-sulfanylpiperidin-1-yl]ethanone has a molecular weight of 489.66 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-[2-[4-[(4-methyl-1,3-dioxetan-2-yl)methyl]piperazin-1-yl]ethylidene]-4-sulfanylpiperidin-1-yl]ethanone is sourced from PubChem (CID 89125675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).