2-[[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]methylidene]propanedinitrile

C17H16F3N5O — CID 168544109

IUPAC2-[[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]methylidene]propanedinitrile
SMILESCC(=O)N1CCN(c2ccc(NC=C(C#N)C#N)cc2C(F)(F)F)CC1
InChIInChI=1S/C17H16F3N5O/c1-12(26)24-4-6-25(7-5-24)16-3-2-14(8-15(16)17(18,19)20)23-11-13(9-21)10-22/h2-3,8,11,23H,4-7H2,1H3
InChIKeyJUBNBVUWXIBDOQ-UHFFFAOYSA-N
MW363.34 g/mol
LogP2.72
Rot. Bonds3

About 2-[[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]methylidene]propanedinitrile

2-[[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]methylidene]propanedinitrile (PubChem CID 168544109) has the molecular formula C17H16F3N5O and a molecular weight of 363.34 g/mol. Its IUPAC name is 2-[[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]methylidene]propanedinitrile
PubChem CID168544109
Molecular FormulaC17H16F3N5O
Molecular Weight363.34 g/mol
Exact Mass363.13
IUPAC Name2-[[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]methylidene]propanedinitrile
SMILESCC(=O)N1CCN(c2ccc(NC=C(C#N)C#N)cc2C(F)(F)F)CC1
InChIInChI=1S/C17H16F3N5O/c1-12(26)24-4-6-25(7-5-24)16-3-2-14(8-15(16)17(18,19)20)23-11-13(9-21)10-22/h2-3,8,11,23H,4-7H2,1H3
InChIKeyJUBNBVUWXIBDOQ-UHFFFAOYSA-N
XLogP2.72
TPSA83.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-[[4-pyrrolidin-1-yl-3-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168543127
2-[[4-(4-acetylpiperazin-1-yl)anilino]methylidene]propanedinitrile
CID 168544438
2-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]anilino]methylidene]propanedinitrile
CID 168543218
2-[[4-(4-butanoylpiperazin-1-yl)-3-chloroanilino]methylidene]propanedinitrile
CID 168542831
2-[[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]methylidene]propanedinitrile
CID 168544130
2-[[3-hydroxy-4-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168542994
4-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]piperidine-2,6-dione
CID 167463319
6-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-7-chloroquinoline-5,8-dione
CID 155690302
2-[(3-chloro-4-piperidin-1-ylanilino)methylidene]propanedinitrile
CID 168544054
2-[[4-(azepan-1-yl)-3-cyanoanilino]methylidene]propanedinitrile
CID 168542047
2-(4-acetylpiperazin-1-yl)-5-fluorobenzaldehyde
CID 43312919
2-(4-acetylpiperazin-1-yl)-5-fluorobenzonitrile
CID 63669542

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]methylidene]propanedinitrile (CID 168544109) is 2-[[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]methylidene]propanedinitrile is CC(=O)N1CCN(c2ccc(NC=C(C#N)C#N)cc2C(F)(F)F)CC1.
What is the InChIKey of 2-[[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]methylidene]propanedinitrile?
The InChIKey is JUBNBVUWXIBDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5O/c1-12(26)24-4-6-25(7-5-24)16-3-2-14(8-15(16)17(18,19)20)23-11-13(9-21)10-22/h2-3,8,11,23H,4-7H2,1H3.
What are the key properties of 2-[[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]methylidene]propanedinitrile?
2-[[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]methylidene]propanedinitrile has a molecular weight of 363.34 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]methylidene]propanedinitrile is sourced from PubChem (CID 168544109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).