N'-[N'-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]-3-methyl-2,5-dihydropyrrole-1-carboximidamide;dihydrochloride

C15H19Cl3F3N5 — CID 142722489

IUPACN'-[N'-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]-3-methyl-2,5-dihydropyrrole-1-carboximidamide;dihydrochloride
SMILESCC1=CCN(/C(N)=N\C(N)=N\Cc2ccc(Cl)c(C(F)(F)F)c2)C1.Cl.Cl
InChIInChI=1S/C15H17ClF3N5.2ClH/c1-9-4-5-24(8-9)14(21)23-13(20)22-7-10-2-3-12(16)11(6-10)15(17,18)19;;/h2-4,6H,5,7-8H2,1H3,(H4,20,21,22,23);2*1H
InChIKeyLERKJIYXSBPXDX-UHFFFAOYSA-N
MW432.71 g/mol
LogP3.59
Rot. Bonds2

About N'-[N'-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]-3-methyl-2,5-dihydropyrrole-1-carboximidamide;dihydrochloride

N'-[N'-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]-3-methyl-2,5-dihydropyrrole-1-carboximidamide;dihydrochloride (PubChem CID 142722489) has the molecular formula C15H19Cl3F3N5 and a molecular weight of 432.71 g/mol. Its IUPAC name is N'-[N'-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]-3-methyl-2,5-dihydropyrrole-1-carboximidamide;dihydrochloride.

Molecular Properties

Compound NameN'-[N'-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]-3-methyl-2,5-dihydropyrrole-1-carboximidamide;dihydrochloride
PubChem CID142722489
Molecular FormulaC15H19Cl3F3N5
Molecular Weight432.71 g/mol
Exact Mass431.07
IUPAC NameN'-[N'-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]-3-methyl-2,5-dihydropyrrole-1-carboximidamide;dihydrochloride
SMILESCC1=CCN(/C(N)=N\C(N)=N\Cc2ccc(Cl)c(C(F)(F)F)c2)C1.Cl.Cl
InChIInChI=1S/C15H17ClF3N5.2ClH/c1-9-4-5-24(8-9)14(21)23-13(20)22-7-10-2-3-12(16)11(6-10)15(17,18)19;;/h2-4,6H,5,7-8H2,1H3,(H4,20,21,22,23);2*1H
InChIKeyLERKJIYXSBPXDX-UHFFFAOYSA-N
XLogP3.59
TPSA80.00 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.71
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[N'-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]-3-methyl-2,5-dihydropyrrole-1-carboximidamide;dihydrochloride?
The IUPAC name of N'-[N'-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]-3-methyl-2,5-dihydropyrrole-1-carboximidamide;dihydrochloride (CID 142722489) is N'-[N'-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]-3-methyl-2,5-dihydropyrrole-1-carboximidamide;dihydrochloride.
What is the SMILES notation for N'-[N'-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]-3-methyl-2,5-dihydropyrrole-1-carboximidamide;dihydrochloride?
The canonical SMILES for N'-[N'-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]-3-methyl-2,5-dihydropyrrole-1-carboximidamide;dihydrochloride is CC1=CCN(/C(N)=N\C(N)=N\Cc2ccc(Cl)c(C(F)(F)F)c2)C1.Cl.Cl.
What is the InChIKey of N'-[N'-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]-3-methyl-2,5-dihydropyrrole-1-carboximidamide;dihydrochloride?
The InChIKey is LERKJIYXSBPXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClF3N5.2ClH/c1-9-4-5-24(8-9)14(21)23-13(20)22-7-10-2-3-12(16)11(6-10)15(17,18)19;;/h2-4,6H,5,7-8H2,1H3,(H4,20,21,22,23);2*1H.
What are the key properties of N'-[N'-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]-3-methyl-2,5-dihydropyrrole-1-carboximidamide;dihydrochloride?
N'-[N'-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]-3-methyl-2,5-dihydropyrrole-1-carboximidamide;dihydrochloride has a molecular weight of 432.71 g/mol, XLogP of 3.59, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[N'-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]-3-methyl-2,5-dihydropyrrole-1-carboximidamide;dihydrochloride is sourced from PubChem (CID 142722489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).