4,5-dimethoxy-2-[1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]ethylideneamino]benzonitrile

C17H19F3N4O3 — CID 14068995

IUPAC4,5-dimethoxy-2-[1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]ethylideneamino]benzonitrile
SMILESCOc1cc(C#N)c(/N=C(\C)N2CCN(C(=O)C(F)(F)F)CC2)cc1OC
InChIInChI=1S/C17H19F3N4O3/c1-11(23-4-6-24(7-5-23)16(25)17(18,19)20)22-13-9-15(27-3)14(26-2)8-12(13)10-21/h8-9H,4-7H2,1-3H3/b22-11+
InChIKeyXNWOVVJUOBYXEN-SSDVNMTOSA-N
MW384.36 g/mol
LogP2.33
Rot. Bonds3

About 4,5-dimethoxy-2-[1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]ethylideneamino]benzonitrile

4,5-dimethoxy-2-[1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]ethylideneamino]benzonitrile (PubChem CID 14068995) has the molecular formula C17H19F3N4O3 and a molecular weight of 384.36 g/mol. Its IUPAC name is 4,5-dimethoxy-2-[1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]ethylideneamino]benzonitrile.

Molecular Properties

Compound Name4,5-dimethoxy-2-[1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]ethylideneamino]benzonitrile
PubChem CID14068995
Molecular FormulaC17H19F3N4O3
Molecular Weight384.36 g/mol
Exact Mass384.14
IUPAC Name4,5-dimethoxy-2-[1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]ethylideneamino]benzonitrile
SMILESCOc1cc(C#N)c(/N=C(\C)N2CCN(C(=O)C(F)(F)F)CC2)cc1OC
InChIInChI=1S/C17H19F3N4O3/c1-11(23-4-6-24(7-5-23)16(25)17(18,19)20)22-13-9-15(27-3)14(26-2)8-12(13)10-21/h8-9H,4-7H2,1-3H3/b22-11+
InChIKeyXNWOVVJUOBYXEN-SSDVNMTOSA-N
XLogP2.33
TPSA78.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.36
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 4-acetyl-N-(2-cyano-4,5-dimethoxyphenyl)piperidine-1-carboximidothioate
CID 70596494
1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone
CID 108543640
2-[[1-(4-benzylpiperazin-1-yl)-2-iodoethylidene]amino]-4,5-dimethoxybenzonitrile;hydrate;dihydrochloride
CID 70506023
1-[4-(5-amino-2-methoxyphenyl)piperazin-1-yl]-2,2,2-trifluoroethanone
CID 82533901
ethyl 1-[N-(2-cyano-4,5-dimethoxyphenyl)-C-methoxycarbonimidoyl]sulfanylpiperidine-4-carboxylate
CID 88776830
2,2,2-trifluoro-1-[4-[2-(2-methoxyphenoxy)acetyl]piperazin-1-yl]ethanone
CID 108533450
2-cyano-4-methoxy-5-(trifluoromethyl)benzoyl chloride
CID 171026922
3,4,5-trimethoxy-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]benzamide
CID 108549268
5-bromo-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfanylbenzonitrile
CID 164863826
1-(6-amino-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 129048506
N-(2-cyano-6-methoxyphenyl)-2,2,2-trifluoroacetamide
CID 107468131
4-cyano-5-fluoro-2-methoxybenzoic acid
CID 131092344

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-[1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]ethylideneamino]benzonitrile?
The IUPAC name of 4,5-dimethoxy-2-[1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]ethylideneamino]benzonitrile (CID 14068995) is 4,5-dimethoxy-2-[1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]ethylideneamino]benzonitrile.
What is the SMILES notation for 4,5-dimethoxy-2-[1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]ethylideneamino]benzonitrile?
The canonical SMILES for 4,5-dimethoxy-2-[1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]ethylideneamino]benzonitrile is COc1cc(C#N)c(/N=C(\C)N2CCN(C(=O)C(F)(F)F)CC2)cc1OC.
What is the InChIKey of 4,5-dimethoxy-2-[1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]ethylideneamino]benzonitrile?
The InChIKey is XNWOVVJUOBYXEN-SSDVNMTOSA-N. The full InChI is InChI=1S/C17H19F3N4O3/c1-11(23-4-6-24(7-5-23)16(25)17(18,19)20)22-13-9-15(27-3)14(26-2)8-12(13)10-21/h8-9H,4-7H2,1-3H3/b22-11+.
What are the key properties of 4,5-dimethoxy-2-[1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]ethylideneamino]benzonitrile?
4,5-dimethoxy-2-[1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]ethylideneamino]benzonitrile has a molecular weight of 384.36 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-[1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]ethylideneamino]benzonitrile is sourced from PubChem (CID 14068995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).