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

C19H29F5IN5 — CID 109379227

IUPACN-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC(c1c(F)cccc1F)N(C)C)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C19H28F5N5.HI/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);1H
InChIKeyNRIVQQSUJNPYKA-UHFFFAOYSA-N
MW549.37 g/mol
LogP3.33
Rot. Bonds5

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

N-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109379227) has the molecular formula C19H29F5IN5 and a molecular weight of 549.37 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;hydroiodide.

Molecular Properties

Compound NameN-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109379227
Molecular FormulaC19H29F5IN5
Molecular Weight549.37 g/mol
Exact Mass549.14
IUPAC NameN-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC(c1c(F)cccc1F)N(C)C)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C19H28F5N5.HI/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);1H
InChIKeyNRIVQQSUJNPYKA-UHFFFAOYSA-N
XLogP3.33
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.37
LogP ≤ 53.33
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

N-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109379228
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-[2-(3-chlorophenyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109378637
N'-methyl-N-[(2-methylphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109378636
N-[(3-methoxyphenyl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109378651
1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 111790750
N-(2-methoxy-3,3-dimethylbutyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376992
N'-methyl-N-(3-methylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377596
N-[2-(4-chlorophenyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376211

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;hydroiodide?
The IUPAC name of N-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109379227) is N-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
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;hydroiodide?
The canonical SMILES for N-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCC(c1c(F)cccc1F)N(C)C)N1CCN(C(C)C(F)(F)F)CC1.I.
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;hydroiodide?
The InChIKey is NRIVQQSUJNPYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F5N5.HI/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);1H.
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;hydroiodide?
N-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 549.37 g/mol, XLogP of 3.33, 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;hydroiodide is sourced from PubChem (CID 109379227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).