N-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

C19H28F5N5 — CID 109379228

IUPACN-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCC(c1c(F)cccc1F)N(C)C)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C19H28F5N5/c1-13(19(22,23)24)28-8-10-29(11-9-28)18(25-2)26-12-16(27(3)4)17-14(20)6-5-7-15(17)21/h5-7,13,16H,8-12H2,1-4H3,(H,25,26)
InChIKeyWAZQPRJJXNYBPQ-UHFFFAOYSA-N
MW421.46 g/mol
LogP2.71
Rot. Bonds5

About N-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

N-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109379228) has the molecular formula C19H28F5N5 and a molecular weight of 421.46 g/mol. Its IUPAC name is N-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109379228
Molecular FormulaC19H28F5N5
Molecular Weight421.46 g/mol
Exact Mass421.23
IUPAC NameN-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCC(c1c(F)cccc1F)N(C)C)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C19H28F5N5/c1-13(19(22,23)24)28-8-10-29(11-9-28)18(25-2)26-12-16(27(3)4)17-14(20)6-5-7-15(17)21/h5-7,13,16H,8-12H2,1-4H3,(H,25,26)
InChIKeyWAZQPRJJXNYBPQ-UHFFFAOYSA-N
XLogP2.71
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 52.71
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'}

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Related Compounds

N-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109379227
N-[2-(4-fluorophenyl)-2-methoxyethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109378141
N-[2-(3-fluorophenyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376161
N'-methyl-N-[(3-methylphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376581
N-[2-(2-methoxyphenoxy)propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377039
N'-methyl-N-[(2-methylphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109378636
N-[2-(4-chlorophenyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376211
N-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]benzamide
CID 109378990
N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377573
N-[2-[ethyl(methyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109379330
N-[2-(3-chlorophenyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109378637
N'-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377065

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109379228) is N-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is C/N=C(\NCC(c1c(F)cccc1F)N(C)C)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is WAZQPRJJXNYBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F5N5/c1-13(19(22,23)24)28-8-10-29(11-9-28)18(25-2)26-12-16(27(3)4)17-14(20)6-5-7-15(17)21/h5-7,13,16H,8-12H2,1-4H3,(H,25,26).
What are the key properties of N-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 421.46 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109379228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).