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

C21H33F3N4O2 — CID 171929135

IUPAC1-cyclohexyl-N-[[3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]methanamine;1-methylimidazole-4-carboxylic acid
SMILESCn1cnc(C(=O)O)c1.FC(F)(F)CCN1CC2C(CNCC3CCCCC3)C2C1
InChIInChI=1S/C16H27F3N2.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/h12-15,20H,1-11H2;2-3H,1H3,(H,8,9)
InChIKeyVIIYDWIBGTVPJN-UHFFFAOYSA-N
MW430.52 g/mol
LogP3.40
Rot. Bonds7

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

1-cyclohexyl-N-[[3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]methanamine;1-methylimidazole-4-carboxylic acid (PubChem CID 171929135) has the molecular formula C21H33F3N4O2 and a molecular weight of 430.52 g/mol. Its IUPAC name is 1-cyclohexyl-N-[[3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]methanamine;1-methylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-N-[[3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]methanamine;1-methylimidazole-4-carboxylic acid
PubChem CID171929135
Molecular FormulaC21H33F3N4O2
Molecular Weight430.52 g/mol
Exact Mass430.26
IUPAC Name1-cyclohexyl-N-[[3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]methanamine;1-methylimidazole-4-carboxylic acid
SMILESCn1cnc(C(=O)O)c1.FC(F)(F)CCN1CC2C(CNCC3CCCCC3)C2C1
InChIInChI=1S/C16H27F3N2.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/h12-15,20H,1-11H2;2-3H,1H3,(H,8,9)
InChIKeyVIIYDWIBGTVPJN-UHFFFAOYSA-N
XLogP3.40
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-cyclohexyl-N-[[3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]methanamine;1-methylimidazole-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-methylimidazole-4-carboxylic acid;N-[[3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]heptan-1-amine
CID 162542556
1-[[4-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-2H-pyrimidin-1-yl]methyl]imidazole-4-carboxylic acid
CID 177899301
8-Amino-6-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxylic acid
CID 83966527
1-[2-[(4,4-Difluorocyclohexanecarbonyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107496674
3-[(3,3-Difluorocyclohexyl)methyl]-2-methylimidazole-4-carboxylic acid
CID 114224213
5-[(3,3-Difluorocyclohexyl)methylamino]pyrazine-2-carboxylic acid
CID 122057187
5-[(4,4-Difluorocyclohexyl)methylamino]pyrazine-2-carboxylic acid
CID 122057203
5-[(2,2-Difluorocyclohexyl)methylamino]pyrazine-2-carboxylic acid
CID 122057804
Cyclohexylmethyl-[[3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]azanide;1-methylimidazole-4-carboxylic acid
CID 158283545
2-[[(4,4-Difluoro-2,2-dimethylcyclohexyl)amino]methyl]-3-methylimidazole-4-carboxylic acid
CID 166295683
3-[2-[(1-Cyclohexyl-2,2,2-trifluoroethyl)amino]-2-oxoethyl]imidazole-4-carboxylic acid
CID 166303701
5-[2-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]ethylamino]pyrazine-2-carboxylic acid
CID 166304678

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-N-[[3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]methanamine;1-methylimidazole-4-carboxylic acid?
The IUPAC name of 1-cyclohexyl-N-[[3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]methanamine;1-methylimidazole-4-carboxylic acid (CID 171929135) is 1-cyclohexyl-N-[[3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]methanamine;1-methylimidazole-4-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-N-[[3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]methanamine;1-methylimidazole-4-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-N-[[3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]methanamine;1-methylimidazole-4-carboxylic acid is Cn1cnc(C(=O)O)c1.FC(F)(F)CCN1CC2C(CNCC3CCCCC3)C2C1.
What is the InChIKey of 1-cyclohexyl-N-[[3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]methanamine;1-methylimidazole-4-carboxylic acid?
The InChIKey is VIIYDWIBGTVPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F3N2.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/h12-15,20H,1-11H2;2-3H,1H3,(H,8,9).
What are the key properties of 1-cyclohexyl-N-[[3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]methanamine;1-methylimidazole-4-carboxylic acid?
1-cyclohexyl-N-[[3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]methanamine;1-methylimidazole-4-carboxylic acid has a molecular weight of 430.52 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-N-[[3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]methanamine;1-methylimidazole-4-carboxylic acid is sourced from PubChem (CID 171929135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).