2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide

C16H22F4IN5O — CID 111819681

IUPAC2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
SMILESCN(CC(F)(F)F)C(=O)C/N=C(\N)N1CCN(c2ccc(F)cc2)CC1.I
InChIInChI=1S/C16H21F4N5O.HI/c1-23(11-16(18,19)20)14(26)10-22-15(21)25-8-6-24(7-9-25)13-4-2-12(17)3-5-13;/h2-5H,6-11H2,1H3,(H2,21,22);1H
InChIKeyMOJSIEZENRURTF-UHFFFAOYSA-N
MW503.28 g/mol
LogP1.90
Rot. Bonds4

About 2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide

2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide (PubChem CID 111819681) has the molecular formula C16H22F4IN5O and a molecular weight of 503.28 g/mol. Its IUPAC name is 2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
PubChem CID111819681
Molecular FormulaC16H22F4IN5O
Molecular Weight503.28 g/mol
Exact Mass503.08
IUPAC Name2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
SMILESCN(CC(F)(F)F)C(=O)C/N=C(\N)N1CCN(c2ccc(F)cc2)CC1.I
InChIInChI=1S/C16H21F4N5O.HI/c1-23(11-16(18,19)20)14(26)10-22-15(21)25-8-6-24(7-9-25)13-4-2-12(17)3-5-13;/h2-5H,6-11H2,1H3,(H2,21,22);1H
InChIKeyMOJSIEZENRURTF-UHFFFAOYSA-N
XLogP1.90
TPSA65.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.28
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[amino(piperidin-1-yl)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111819691
2-[[amino(morpholin-4-yl)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 111819646
3-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylpropanamide
CID 111068257
2-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111464973
tert-butyl 2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]acetate;hydroiodide
CID 111801469
4-(4-fluorophenyl)-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111088954
4-(4-fluorophenyl)-N'-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide
CID 111040310
N'-(2-chloroprop-2-enyl)-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 119147921
N'-[2-(diethylamino)propyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111055396
2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N-propan-2-ylacetamide
CID 119117612
4-(4-fluorophenyl)-N'-(2-methyl-2-methylsulfonylpropyl)piperazine-1-carboximidamide
CID 111752144
N'-(2-bromoprop-2-enyl)-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 119120602

Frequently Asked Questions

What is the IUPAC name of 2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
The IUPAC name of 2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide (CID 111819681) is 2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide is CN(CC(F)(F)F)C(=O)C/N=C(\N)N1CCN(c2ccc(F)cc2)CC1.I.
What is the InChIKey of 2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
The InChIKey is MOJSIEZENRURTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F4N5O.HI/c1-23(11-16(18,19)20)14(26)10-22-15(21)25-8-6-24(7-9-25)13-4-2-12(17)3-5-13;/h2-5H,6-11H2,1H3,(H2,21,22);1H.
What are the key properties of 2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide has a molecular weight of 503.28 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide is sourced from PubChem (CID 111819681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).