cyclohexylmethyl-[[3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]azanide;1-methylimidazole-4-carboxylic acid

C21H32F3N4O2- — CID 158283545

IUPACcyclohexylmethyl-[[3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]azanide;1-methylimidazole-4-carboxylic acid
SMILESCn1cnc(C(=O)O)c1.FC(F)(F)CCN1CC2C(C[N-]CC3CCCCC3)C2C1
InChIInChI=1S/C16H26F3N2.C5H6N2O2/c17-16(18,19)6-7-21-10-14-13(15(14)11-21)9-20-8-12-4-2-1-3-5-12;1-7-2-4(5(8)9)6-3-7/h12-15H,1-11H2;2-3H,1H3,(H,8,9)/q-1;
InChIKeyGKMMJFGDYCTJPY-UHFFFAOYSA-N
MW429.51 g/mol
LogP4.19
Rot. Bonds7

About cyclohexylmethyl-[[3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]azanide;1-methylimidazole-4-carboxylic acid

cyclohexylmethyl-[[3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]azanide;1-methylimidazole-4-carboxylic acid (PubChem CID 158283545) has the molecular formula C21H32F3N4O2- and a molecular weight of 429.51 g/mol. Its IUPAC name is cyclohexylmethyl-[[3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]azanide;1-methylimidazole-4-carboxylic acid.

Molecular Properties

Compound Namecyclohexylmethyl-[[3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]azanide;1-methylimidazole-4-carboxylic acid
PubChem CID158283545
Molecular FormulaC21H32F3N4O2-
Molecular Weight429.51 g/mol
Exact Mass429.25
IUPAC Namecyclohexylmethyl-[[3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]azanide;1-methylimidazole-4-carboxylic acid
SMILESCn1cnc(C(=O)O)c1.FC(F)(F)CCN1CC2C(C[N-]CC3CCCCC3)C2C1
InChIInChI=1S/C16H26F3N2.C5H6N2O2/c17-16(18,19)6-7-21-10-14-13(15(14)11-21)9-20-8-12-4-2-1-3-5-12;1-7-2-4(5(8)9)6-3-7/h12-15H,1-11H2;2-3H,1H3,(H,8,9)/q-1;
InChIKeyGKMMJFGDYCTJPY-UHFFFAOYSA-N
XLogP4.19
TPSA72.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(trifluoromethyl)-5H,6H,7H,8H-imidazo(1,2-a)pyridine-2-carboxylic acid hydrochloride
CID 165820615
(R)-6-(Trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxylic acid
CID 97617210
(S)-6-(Trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxylic acid
CID 97617211
6-(Trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxylic acid
CID 102547977
6-(trifluoromethyl)-5H,6H,7H,8H-imidazo[1,2-a]pyridine-3-carboxylic acid
CID 124178325
(6R,8S)-8-methyl-6-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxylic acid
CID 156501911
(6R,8S)-8-(2-cyanoethyl)-6-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxylic acid
CID 156501960
(6S,8R)-8-methyl-6-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxylic acid
CID 156502003
(6S,8R)-8-(2-cyanoethyl)-6-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxylic acid
CID 156502010
8-(2-Cyanoethyl)-6-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxylic acid
CID 156532881
(8R)-8-methyl-6-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxylic acid
CID 156532964
(8S)-8-methyl-6-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxylic acid
CID 156532965

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl-[[3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]azanide;1-methylimidazole-4-carboxylic acid?
The IUPAC name of cyclohexylmethyl-[[3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]azanide;1-methylimidazole-4-carboxylic acid (CID 158283545) is cyclohexylmethyl-[[3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]azanide;1-methylimidazole-4-carboxylic acid.
What is the SMILES notation for cyclohexylmethyl-[[3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]azanide;1-methylimidazole-4-carboxylic acid?
The canonical SMILES for cyclohexylmethyl-[[3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]azanide;1-methylimidazole-4-carboxylic acid is Cn1cnc(C(=O)O)c1.FC(F)(F)CCN1CC2C(C[N-]CC3CCCCC3)C2C1.
What is the InChIKey of cyclohexylmethyl-[[3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]azanide;1-methylimidazole-4-carboxylic acid?
The InChIKey is GKMMJFGDYCTJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F3N2.C5H6N2O2/c17-16(18,19)6-7-21-10-14-13(15(14)11-21)9-20-8-12-4-2-1-3-5-12;1-7-2-4(5(8)9)6-3-7/h12-15H,1-11H2;2-3H,1H3,(H,8,9)/q-1;.
What are the key properties of cyclohexylmethyl-[[3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]azanide;1-methylimidazole-4-carboxylic acid?
cyclohexylmethyl-[[3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]azanide;1-methylimidazole-4-carboxylic acid has a molecular weight of 429.51 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl-[[3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]azanide;1-methylimidazole-4-carboxylic acid is sourced from PubChem (CID 158283545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).