N-[[(1S,5R)-3-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-1-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide

C21H25F3N4O2 — CID 45272936

IUPACN-[[(1S,5R)-3-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-1-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide
SMILESCCN1C[C@@H]2C(CN(Cc3cccc(OC(F)(F)F)c3)C(=O)c3cn(C)cn3)[C@@H]2C1
InChIInChI=1S/C21H25F3N4O2/c1-3-27-9-16-17(10-27)18(16)11-28(20(29)19-12-26(2)13-25-19)8-14-5-4-6-15(7-14)30-21(22,23)24/h4-7,12-13,16-18H,3,8-11H2,1-2H3/t16-,17+,18?
InChIKeyQEIUUWQTMLQILI-JWTNVVGKSA-N
MW422.45 g/mol
LogP3.16
Rot. Bonds7

About N-[[(1S,5R)-3-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-1-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide

N-[[(1S,5R)-3-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-1-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide (PubChem CID 45272936) has the molecular formula C21H25F3N4O2 and a molecular weight of 422.45 g/mol. Its IUPAC name is N-[[(1S,5R)-3-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-1-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide.

Molecular Properties

Compound NameN-[[(1S,5R)-3-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-1-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide
PubChem CID45272936
Molecular FormulaC21H25F3N4O2
Molecular Weight422.45 g/mol
Exact Mass422.19
IUPAC NameN-[[(1S,5R)-3-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-1-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide
SMILESCCN1C[C@@H]2C(CN(Cc3cccc(OC(F)(F)F)c3)C(=O)c3cn(C)cn3)[C@@H]2C1
InChIInChI=1S/C21H25F3N4O2/c1-3-27-9-16-17(10-27)18(16)11-28(20(29)19-12-26(2)13-25-19)8-14-5-4-6-15(7-14)30-21(22,23)24/h4-7,12-13,16-18H,3,8-11H2,1-2H3/t16-,17+,18?
InChIKeyQEIUUWQTMLQILI-JWTNVVGKSA-N
XLogP3.16
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[[(1S,5R)-3-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-1-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,5R)-3-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-1-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide?
The IUPAC name of N-[[(1S,5R)-3-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-1-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide (CID 45272936) is N-[[(1S,5R)-3-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-1-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide.
What is the SMILES notation for N-[[(1S,5R)-3-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-1-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide?
The canonical SMILES for N-[[(1S,5R)-3-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-1-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide is CCN1C[C@@H]2C(CN(Cc3cccc(OC(F)(F)F)c3)C(=O)c3cn(C)cn3)[C@@H]2C1.
What is the InChIKey of N-[[(1S,5R)-3-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-1-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide?
The InChIKey is QEIUUWQTMLQILI-JWTNVVGKSA-N. The full InChI is InChI=1S/C21H25F3N4O2/c1-3-27-9-16-17(10-27)18(16)11-28(20(29)19-12-26(2)13-25-19)8-14-5-4-6-15(7-14)30-21(22,23)24/h4-7,12-13,16-18H,3,8-11H2,1-2H3/t16-,17+,18?.
What are the key properties of N-[[(1S,5R)-3-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-1-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide?
N-[[(1S,5R)-3-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-1-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide has a molecular weight of 422.45 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,5R)-3-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-1-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide is sourced from PubChem (CID 45272936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).