3-amino-1-[(3Z)-3-[(Z)-1-amino-2-methylidene-4-sulfanylbut-3-enylidene]-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-(2,5-difluorophenyl)butan-1-one

C21H25F5N4OS — CID 143807532

About 3-amino-1-[(3Z)-3-[(Z)-1-amino-2-methylidene-4-sulfanylbut-3-enylidene]-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-(2,5-difluorophenyl)butan-1-one

3-amino-1-[(3Z)-3-[(Z)-1-amino-2-methylidene-4-sulfanylbut-3-enylidene]-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-(2,5-difluorophenyl)butan-1-one (PubChem CID 143807532) has the molecular formula C21H25F5N4OS and a molecular weight of 476.52 g/mol. Its IUPAC name is 3-amino-1-[(3Z)-3-[(Z)-1-amino-2-methylidene-4-sulfanylbut-3-enylidene]-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-(2,5-difluorophenyl)butan-1-one.

Molecular Properties

• Compound Name: 3-amino-1-[(3Z)-3-[(Z)-1-amino-2-methylidene-4-sulfanylbut-3-enylidene]-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-(2,5-difluorophenyl)butan-1-one
• PubChem CID: 143807532
• Molecular Formula: C21H25F5N4OS
• Molecular Weight: 476.52 g/mol
• Exact Mass: 476.17
• IUPAC Name: 3-amino-1-[(3Z)-3-[(Z)-1-amino-2-methylidene-4-sulfanylbut-3-enylidene]-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-(2,5-difluorophenyl)butan-1-one
• SMILES: C=C(/C=C\S)/C(N)=C1\CN(C(=O)CC(N)Cc2cc(F)ccc2F)CCN1CC(F)(F)F
• InChI: InChI=1S/C21H25F5N4OS/c1-13(4-7-32)20(28)18-11-29(5-6-30(18)12-21(24,25)26)19(31)10-16(27)9-14-8-15(22)2-3-17(14)23/h2-4,7-8,16,32H,1,5-6,9-12,27-28H2/b7-4-,20-18-
• InChIKey: BCGQSRMEFMKHSA-AGHJCENVSA-N
• XLogP: 3.10
• TPSA: 75.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.52
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[(3Z)-3-[(Z)-1-amino-2-methylidene-4-sulfanylbut-3-enylidene]-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-(2,5-difluorophenyl)butan-1-one?

The IUPAC name of 3-amino-1-[(3Z)-3-[(Z)-1-amino-2-methylidene-4-sulfanylbut-3-enylidene]-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-(2,5-difluorophenyl)butan-1-one (CID 143807532) is 3-amino-1-[(3Z)-3-[(Z)-1-amino-2-methylidene-4-sulfanylbut-3-enylidene]-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-(2,5-difluorophenyl)butan-1-one.

What is the SMILES notation for 3-amino-1-[(3Z)-3-[(Z)-1-amino-2-methylidene-4-sulfanylbut-3-enylidene]-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-(2,5-difluorophenyl)butan-1-one?

The canonical SMILES for 3-amino-1-[(3Z)-3-[(Z)-1-amino-2-methylidene-4-sulfanylbut-3-enylidene]-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-(2,5-difluorophenyl)butan-1-one is C=C(/C=C\S)/C(N)=C1\CN(C(=O)CC(N)Cc2cc(F)ccc2F)CCN1CC(F)(F)F.

What is the InChIKey of 3-amino-1-[(3Z)-3-[(Z)-1-amino-2-methylidene-4-sulfanylbut-3-enylidene]-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-(2,5-difluorophenyl)butan-1-one?

The InChIKey is BCGQSRMEFMKHSA-AGHJCENVSA-N. The full InChI is InChI=1S/C21H25F5N4OS/c1-13(4-7-32)20(28)18-11-29(5-6-30(18)12-21(24,25)26)19(31)10-16(27)9-14-8-15(22)2-3-17(14)23/h2-4,7-8,16,32H,1,5-6,9-12,27-28H2/b7-4-,20-18-.

What are the key properties of 3-amino-1-[(3Z)-3-[(Z)-1-amino-2-methylidene-4-sulfanylbut-3-enylidene]-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-(2,5-difluorophenyl)butan-1-one?

3-amino-1-[(3Z)-3-[(Z)-1-amino-2-methylidene-4-sulfanylbut-3-enylidene]-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-(2,5-difluorophenyl)butan-1-one has a molecular weight of 476.52 g/mol, XLogP of 3.10, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-1-[(3Z)-3-[(Z)-1-amino-2-methylidene-4-sulfanylbut-3-enylidene]-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-(2,5-difluorophenyl)butan-1-one is sourced from PubChem (CID 143807532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).