1-[3-[(2-ethyl-1H-imidazol-5-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine;1-methylimidazole-4-carboxylic acid

C25H31F3N6O3 — CID 171927146

IUPAC1-[3-[(2-ethyl-1H-imidazol-5-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine;1-methylimidazole-4-carboxylic acid
SMILESCCc1ncc(CN2CC3C(CNCc4cccc(OC(F)(F)F)c4)C3C2)[nH]1.Cn1cnc(C(=O)O)c1
InChIInChI=1S/C20H25F3N4O.C5H6N2O2/c1-2-19-25-8-14(26-19)10-27-11-17-16(18(17)12-27)9-24-7-13-4-3-5-15(6-13)28-20(21,22)23;1-7-2-4(5(8)9)6-3-7/h3-6,8,16-18,24H,2,7,9-12H2,1H3,(H,25,26);2-3H,1H3,(H,8,9)
InChIKeyUSNHNUOCDHBSIH-UHFFFAOYSA-N
MW520.56 g/mol
LogP3.46
Rot. Bonds9

About 1-[3-[(2-ethyl-1H-imidazol-5-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine;1-methylimidazole-4-carboxylic acid

1-[3-[(2-ethyl-1H-imidazol-5-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine;1-methylimidazole-4-carboxylic acid (PubChem CID 171927146) has the molecular formula C25H31F3N6O3 and a molecular weight of 520.56 g/mol. Its IUPAC name is 1-[3-[(2-ethyl-1H-imidazol-5-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine;1-methylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[(2-ethyl-1H-imidazol-5-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine;1-methylimidazole-4-carboxylic acid
PubChem CID171927146
Molecular FormulaC25H31F3N6O3
Molecular Weight520.56 g/mol
Exact Mass520.24
IUPAC Name1-[3-[(2-ethyl-1H-imidazol-5-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine;1-methylimidazole-4-carboxylic acid
SMILESCCc1ncc(CN2CC3C(CNCc4cccc(OC(F)(F)F)c4)C3C2)[nH]1.Cn1cnc(C(=O)O)c1
InChIInChI=1S/C20H25F3N4O.C5H6N2O2/c1-2-19-25-8-14(26-19)10-27-11-17-16(18(17)12-27)9-24-7-13-4-3-5-15(6-13)28-20(21,22)23;1-7-2-4(5(8)9)6-3-7/h3-6,8,16-18,24H,2,7,9-12H2,1H3,(H,25,26);2-3H,1H3,(H,8,9)
InChIKeyUSNHNUOCDHBSIH-UHFFFAOYSA-N
XLogP3.46
TPSA108.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.56
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[3-[(2-ethyl-1H-imidazol-5-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine;1-methylimidazole-4-carboxylic acid with MolForge

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Related Compounds

1-[3-[(3,5-difluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine;1-methylimidazole-4-carboxylic acid
CID 171929246
1-methylimidazole-4-carboxylic acid;1-[3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine
CID 171929212
1-methylimidazole-4-carboxylic acid;N-methyl-N-(2-phenylethyl)-2-[6-[[[3-(trifluoromethoxy)phenyl]methylamino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]acetamide
CID 162622463
1-(3-cyclopentyl-3-azabicyclo[3.1.0]hexan-6-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine;1-methylimidazole-4-carboxylic acid
CID 162542269
[3-[(3,5-difluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]azanide;1-methylimidazole-4-carboxylic acid
CID 159145038
1-[3-[(1,5-dimethylpyrazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine
CID 69469538
1-[3-(cyclopropylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine;1,3-thiazole-4-carboxylic acid
CID 162621716
1-[3-(2-methylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine
CID 69470902
N-(2-methylpyrazol-3-yl)-2-[6-[[[3-(trifluoromethoxy)phenyl]methylamino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]acetamide
CID 69468630
1-[3-(furan-3-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine
CID 69470887
1-[3-(cyclopropylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine
CID 68777875
1-methylimidazole-4-carboxylic acid;1-methyl-N-(oxan-4-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide;N-[[3-(trifluoromethoxy)phenyl]methyl]oxan-4-amine
CID 160855433

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-ethyl-1H-imidazol-5-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine;1-methylimidazole-4-carboxylic acid?
The IUPAC name of 1-[3-[(2-ethyl-1H-imidazol-5-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine;1-methylimidazole-4-carboxylic acid (CID 171927146) is 1-[3-[(2-ethyl-1H-imidazol-5-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine;1-methylimidazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-[(2-ethyl-1H-imidazol-5-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine;1-methylimidazole-4-carboxylic acid?
The canonical SMILES for 1-[3-[(2-ethyl-1H-imidazol-5-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine;1-methylimidazole-4-carboxylic acid is CCc1ncc(CN2CC3C(CNCc4cccc(OC(F)(F)F)c4)C3C2)[nH]1.Cn1cnc(C(=O)O)c1.
What is the InChIKey of 1-[3-[(2-ethyl-1H-imidazol-5-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine;1-methylimidazole-4-carboxylic acid?
The InChIKey is USNHNUOCDHBSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4O.C5H6N2O2/c1-2-19-25-8-14(26-19)10-27-11-17-16(18(17)12-27)9-24-7-13-4-3-5-15(6-13)28-20(21,22)23;1-7-2-4(5(8)9)6-3-7/h3-6,8,16-18,24H,2,7,9-12H2,1H3,(H,25,26);2-3H,1H3,(H,8,9).
What are the key properties of 1-[3-[(2-ethyl-1H-imidazol-5-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine;1-methylimidazole-4-carboxylic acid?
1-[3-[(2-ethyl-1H-imidazol-5-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine;1-methylimidazole-4-carboxylic acid has a molecular weight of 520.56 g/mol, XLogP of 3.46, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-ethyl-1H-imidazol-5-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine;1-methylimidazole-4-carboxylic acid is sourced from PubChem (CID 171927146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).