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

C30H36F3N5O4 — CID 162622463

IUPAC1-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
SMILESCN(CCc1ccccc1)C(=O)CN1CC2C(CNCc3cccc(OC(F)(F)F)c3)C2C1.Cn1cnc(C(=O)O)c1
InChIInChI=1S/C25H30F3N3O2.C5H6N2O2/c1-30(11-10-18-6-3-2-4-7-18)24(32)17-31-15-22-21(23(22)16-31)14-29-13-19-8-5-9-20(12-19)33-25(26,27)28;1-7-2-4(5(8)9)6-3-7/h2-9,12,21-23,29H,10-11,13-17H2,1H3;2-3H,1H3,(H,8,9)
InChIKeyAFMWBKMULIVCET-UHFFFAOYSA-N
MW587.64 g/mol
LogP3.67
Rot. Bonds11

About 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

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 (PubChem CID 162622463) has the molecular formula C30H36F3N5O4 and a molecular weight of 587.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID162622463
Molecular FormulaC30H36F3N5O4
Molecular Weight587.64 g/mol
Exact Mass587.27
IUPAC Name1-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
SMILESCN(CCc1ccccc1)C(=O)CN1CC2C(CNCc3cccc(OC(F)(F)F)c3)C2C1.Cn1cnc(C(=O)O)c1
InChIInChI=1S/C25H30F3N3O2.C5H6N2O2/c1-30(11-10-18-6-3-2-4-7-18)24(32)17-31-15-22-21(23(22)16-31)14-29-13-19-8-5-9-20(12-19)33-25(26,27)28;1-7-2-4(5(8)9)6-3-7/h2-9,12,21-23,29H,10-11,13-17H2,1H3;2-3H,1H3,(H,8,9)
InChIKeyAFMWBKMULIVCET-UHFFFAOYSA-N
XLogP3.67
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.64
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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-[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-(3-cyclopentyl-3-azabicyclo[3.1.0]hexan-6-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine;1-methylimidazole-4-carboxylic acid
CID 162542269
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
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-(cyclopropylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine;1,3-thiazole-4-carboxylic acid
CID 162621716
[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
benzyl 2-[6-[[(1-methylimidazole-4-carbonyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]acetate
CID 66775543
1-[3-(cyclopropylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine
CID 68777875
1-[3-(2-methylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine
CID 69470902
2-methyl-3-[6-[[(1-methylimidazole-4-carbonyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]propanoic acid
CID 142784071
1-[3-[(1,5-dimethylpyrazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine
CID 69469538

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(CCc1ccccc1)C(=O)CN1CC2C(CNCc3cccc(OC(F)(F)F)c3)C2C1.Cn1cnc(C(=O)O)c1.
What is the InChIKey of 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?
The InChIKey is AFMWBKMULIVCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N3O2.C5H6N2O2/c1-30(11-10-18-6-3-2-4-7-18)24(32)17-31-15-22-21(23(22)16-31)14-29-13-19-8-5-9-20(12-19)33-25(26,27)28;1-7-2-4(5(8)9)6-3-7/h2-9,12,21-23,29H,10-11,13-17H2,1H3;2-3H,1H3,(H,8,9).
What are the key properties of 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?
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 has a molecular weight of 587.64 g/mol, XLogP of 3.67, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162622463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).