N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

C21H25F4N5O — CID 109378695

IUPACN-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCc1cccnc1Oc1cccc(F)c1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C21H25F4N5O/c1-15(21(23,24)25)29-9-11-30(12-10-29)20(26-2)28-14-16-5-4-8-27-19(16)31-18-7-3-6-17(22)13-18/h3-8,13,15H,9-12,14H2,1-2H3,(H,26,28)
InChIKeyDLERFQDWNABDAK-UHFFFAOYSA-N
MW439.46 g/mol
LogP3.66
Rot. Bonds5

About N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109378695) has the molecular formula C21H25F4N5O and a molecular weight of 439.46 g/mol. Its IUPAC name is N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109378695
Molecular FormulaC21H25F4N5O
Molecular Weight439.46 g/mol
Exact Mass439.20
IUPAC NameN-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCc1cccnc1Oc1cccc(F)c1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C21H25F4N5O/c1-15(21(23,24)25)29-9-11-30(12-10-29)20(26-2)28-14-16-5-4-8-27-19(16)31-18-7-3-6-17(22)13-18/h3-8,13,15H,9-12,14H2,1-2H3,(H,26,28)
InChIKeyDLERFQDWNABDAK-UHFFFAOYSA-N
XLogP3.66
TPSA52.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-fluorophenoxy)-3-pyridinyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
CID 111168859
N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111735595
N'-methyl-N-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377155
1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110977155
1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111915306
1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 110979870
1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705619
N'-methyl-N-[(2-methylphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109378636
N-[(2-methoxyphenyl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109378656
1-cyclohexyl-3-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 110957065
N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-(methylamino)propanamide;dihydrochloride
CID 119847855
N-[(3-methoxyphenyl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109378651

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109378695) is N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is C/N=C(\NCc1cccnc1Oc1cccc(F)c1)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is DLERFQDWNABDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F4N5O/c1-15(21(23,24)25)29-9-11-30(12-10-29)20(26-2)28-14-16-5-4-8-27-19(16)31-18-7-3-6-17(22)13-18/h3-8,13,15H,9-12,14H2,1-2H3,(H,26,28).
What are the key properties of N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 439.46 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109378695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).