N-[(1-ethylimidazol-2-yl)methyl]-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-6-azaspiro[2.5]octan-2-amine;hydrochloride

C18H26ClF3N6 — CID 120845313

IUPACN-[(1-ethylimidazol-2-yl)methyl]-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-6-azaspiro[2.5]octan-2-amine;hydrochloride
SMILESCCn1ccnc1CN(Cc1cc(C(F)(F)F)n[nH]1)C1CC12CCNCC2.Cl
InChIInChI=1S/C18H25F3N6.ClH/c1-2-26-8-7-23-16(26)12-27(15-10-17(15)3-5-22-6-4-17)11-13-9-14(25-24-13)18(19,20)21;/h7-9,15,22H,2-6,10-12H2,1H3,(H,24,25);1H
InChIKeyHFJPHTLLXSTYEF-UHFFFAOYSA-N
MW418.90 g/mol
LogP3.21
Rot. Bonds6

About N-[(1-ethylimidazol-2-yl)methyl]-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-6-azaspiro[2.5]octan-2-amine;hydrochloride

N-[(1-ethylimidazol-2-yl)methyl]-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-6-azaspiro[2.5]octan-2-amine;hydrochloride (PubChem CID 120845313) has the molecular formula C18H26ClF3N6 and a molecular weight of 418.90 g/mol. Its IUPAC name is N-[(1-ethylimidazol-2-yl)methyl]-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-6-azaspiro[2.5]octan-2-amine;hydrochloride.

Molecular Properties

Compound NameN-[(1-ethylimidazol-2-yl)methyl]-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-6-azaspiro[2.5]octan-2-amine;hydrochloride
PubChem CID120845313
Molecular FormulaC18H26ClF3N6
Molecular Weight418.90 g/mol
Exact Mass418.19
IUPAC NameN-[(1-ethylimidazol-2-yl)methyl]-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-6-azaspiro[2.5]octan-2-amine;hydrochloride
SMILESCCn1ccnc1CN(Cc1cc(C(F)(F)F)n[nH]1)C1CC12CCNCC2.Cl
InChIInChI=1S/C18H25F3N6.ClH/c1-2-26-8-7-23-16(26)12-27(15-10-17(15)3-5-22-6-4-17)11-13-9-14(25-24-13)18(19,20)21;/h7-9,15,22H,2-6,10-12H2,1H3,(H,24,25);1H
InChIKeyHFJPHTLLXSTYEF-UHFFFAOYSA-N
XLogP3.21
TPSA61.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.90
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylimidazol-2-yl)methyl]-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-6-azaspiro[2.5]octan-2-amine;hydrochloride?
The IUPAC name of N-[(1-ethylimidazol-2-yl)methyl]-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-6-azaspiro[2.5]octan-2-amine;hydrochloride (CID 120845313) is N-[(1-ethylimidazol-2-yl)methyl]-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-6-azaspiro[2.5]octan-2-amine;hydrochloride.
What is the SMILES notation for N-[(1-ethylimidazol-2-yl)methyl]-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-6-azaspiro[2.5]octan-2-amine;hydrochloride?
The canonical SMILES for N-[(1-ethylimidazol-2-yl)methyl]-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-6-azaspiro[2.5]octan-2-amine;hydrochloride is CCn1ccnc1CN(Cc1cc(C(F)(F)F)n[nH]1)C1CC12CCNCC2.Cl.
What is the InChIKey of N-[(1-ethylimidazol-2-yl)methyl]-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-6-azaspiro[2.5]octan-2-amine;hydrochloride?
The InChIKey is HFJPHTLLXSTYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N6.ClH/c1-2-26-8-7-23-16(26)12-27(15-10-17(15)3-5-22-6-4-17)11-13-9-14(25-24-13)18(19,20)21;/h7-9,15,22H,2-6,10-12H2,1H3,(H,24,25);1H.
What are the key properties of N-[(1-ethylimidazol-2-yl)methyl]-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-6-azaspiro[2.5]octan-2-amine;hydrochloride?
N-[(1-ethylimidazol-2-yl)methyl]-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-6-azaspiro[2.5]octan-2-amine;hydrochloride has a molecular weight of 418.90 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylimidazol-2-yl)methyl]-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-6-azaspiro[2.5]octan-2-amine;hydrochloride is sourced from PubChem (CID 120845313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).