N'-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-N-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide

C17H22F6N4 — CID 111984739

IUPACN'-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-N-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide
SMILESC/N=C(\NCCC(F)(F)F)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H22F6N4/c1-24-15(25-6-5-16(18,19)20)27-9-7-26(8-10-27)12-13-3-2-4-14(11-13)17(21,22)23/h2-4,11H,5-10,12H2,1H3,(H,24,25)
InChIKeyDCZXCWJRLIRCHR-UHFFFAOYSA-N
MW396.38 g/mol
LogP3.35
Rot. Bonds4

About N'-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-N-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide

N'-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-N-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide (PubChem CID 111984739) has the molecular formula C17H22F6N4 and a molecular weight of 396.38 g/mol. Its IUPAC name is N'-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-N-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-N-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide
PubChem CID111984739
Molecular FormulaC17H22F6N4
Molecular Weight396.38 g/mol
Exact Mass396.17
IUPAC NameN'-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-N-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide
SMILESC/N=C(\NCCC(F)(F)F)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H22F6N4/c1-24-15(25-6-5-16(18,19)20)27-9-7-26(8-10-27)12-13-3-2-4-14(11-13)17(21,22)23/h2-4,11H,5-10,12H2,1H3,(H,24,25)
InChIKeyDCZXCWJRLIRCHR-UHFFFAOYSA-N
XLogP3.35
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboximidamide
CID 111517302
N'-methyl-4-(naphthalen-1-ylmethyl)-N-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide
CID 111984919
N'-methyl-4-(naphthalen-1-ylmethyl)-N-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide
CID 111984918
2-[[ethylamino-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide
CID 111363663
2,2,2-trifluoro-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 19329601
3-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]amino]propanoic acid
CID 122019476
N-(3-ethoxypropyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide
CID 19291457
2-(methylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone;hydrochloride
CID 120703341
N'-methyl-4-phenyl-N-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide
CID 111546845
2-[[ethylamino-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111363658
N-[2-(4-acetylpiperazin-1-yl)ethyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide
CID 111234109
1-[2-(4-benzylpiperazin-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109474461

Frequently Asked Questions

What is the IUPAC name of N'-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-N-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide?
The IUPAC name of N'-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-N-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide (CID 111984739) is N'-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-N-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-N-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-N-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide is C/N=C(\NCCC(F)(F)F)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of N'-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-N-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide?
The InChIKey is DCZXCWJRLIRCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F6N4/c1-24-15(25-6-5-16(18,19)20)27-9-7-26(8-10-27)12-13-3-2-4-14(11-13)17(21,22)23/h2-4,11H,5-10,12H2,1H3,(H,24,25).
What are the key properties of N'-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-N-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide?
N'-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-N-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide has a molecular weight of 396.38 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-N-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111984739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).