1-[3-(1H-imidazol-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine

C18H21F3N4O — CID 69470471

IUPAC1-[3-(1H-imidazol-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine
SMILESFC(F)(F)Oc1cccc(CNCC2C3CN(Cc4ncc[nH]4)CC23)c1
InChIInChI=1S/C18H21F3N4O/c19-18(20,21)26-13-3-1-2-12(6-13)7-22-8-14-15-9-25(10-16(14)15)11-17-23-4-5-24-17/h1-6,14-16,22H,7-11H2,(H,23,24)
InChIKeyMCMIWLHCDWTLSY-UHFFFAOYSA-N
MW366.39 g/mol
LogP2.78
Rot. Bonds7

About 1-[3-(1H-imidazol-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine

1-[3-(1H-imidazol-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine (PubChem CID 69470471) has the molecular formula C18H21F3N4O and a molecular weight of 366.39 g/mol. Its IUPAC name is 1-[3-(1H-imidazol-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine.

Molecular Properties

Compound Name1-[3-(1H-imidazol-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine
PubChem CID69470471
Molecular FormulaC18H21F3N4O
Molecular Weight366.39 g/mol
Exact Mass366.17
IUPAC Name1-[3-(1H-imidazol-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine
SMILESFC(F)(F)Oc1cccc(CNCC2C3CN(Cc4ncc[nH]4)CC23)c1
InChIInChI=1S/C18H21F3N4O/c19-18(20,21)26-13-3-1-2-12(6-13)7-22-8-14-15-9-25(10-16(14)15)11-17-23-4-5-24-17/h1-6,14-16,22H,7-11H2,(H,23,24)
InChIKeyMCMIWLHCDWTLSY-UHFFFAOYSA-N
XLogP2.78
TPSA53.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-imidazol-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine?
The IUPAC name of 1-[3-(1H-imidazol-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine (CID 69470471) is 1-[3-(1H-imidazol-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine.
What is the SMILES notation for 1-[3-(1H-imidazol-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine?
The canonical SMILES for 1-[3-(1H-imidazol-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine is FC(F)(F)Oc1cccc(CNCC2C3CN(Cc4ncc[nH]4)CC23)c1.
What is the InChIKey of 1-[3-(1H-imidazol-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine?
The InChIKey is MCMIWLHCDWTLSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O/c19-18(20,21)26-13-3-1-2-12(6-13)7-22-8-14-15-9-25(10-16(14)15)11-17-23-4-5-24-17/h1-6,14-16,22H,7-11H2,(H,23,24).
What are the key properties of 1-[3-(1H-imidazol-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine?
1-[3-(1H-imidazol-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine has a molecular weight of 366.39 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1H-imidazol-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine is sourced from PubChem (CID 69470471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).