1-(3-cyclopentyl-3-azabicyclo[3.1.0]hexan-6-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine;1-methylimidazole-4-carboxylic acid

C24H31F3N4O3 — CID 162542269

IUPAC1-(3-cyclopentyl-3-azabicyclo[3.1.0]hexan-6-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine;1-methylimidazole-4-carboxylic acid
SMILESCn1cnc(C(=O)O)c1.FC(F)(F)Oc1cccc(CNCC2C3CN(C4CCCC4)CC23)c1
InChIInChI=1S/C19H25F3N2O.C5H6N2O2/c20-19(21,22)25-15-7-3-4-13(8-15)9-23-10-16-17-11-24(12-18(16)17)14-5-1-2-6-14;1-7-2-4(5(8)9)6-3-7/h3-4,7-8,14,16-18,23H,1-2,5-6,9-12H2;2-3H,1H3,(H,8,9)
InChIKeyVCTFTXPUMBLEQR-UHFFFAOYSA-N
MW480.53 g/mol
LogP3.91
Rot. Bonds7

About 1-(3-cyclopentyl-3-azabicyclo[3.1.0]hexan-6-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine;1-methylimidazole-4-carboxylic acid

1-(3-cyclopentyl-3-azabicyclo[3.1.0]hexan-6-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine;1-methylimidazole-4-carboxylic acid (PubChem CID 162542269) has the molecular formula C24H31F3N4O3 and a molecular weight of 480.53 g/mol. Its IUPAC name is 1-(3-cyclopentyl-3-azabicyclo[3.1.0]hexan-6-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine;1-methylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-cyclopentyl-3-azabicyclo[3.1.0]hexan-6-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine;1-methylimidazole-4-carboxylic acid
PubChem CID162542269
Molecular FormulaC24H31F3N4O3
Molecular Weight480.53 g/mol
Exact Mass480.23
IUPAC Name1-(3-cyclopentyl-3-azabicyclo[3.1.0]hexan-6-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine;1-methylimidazole-4-carboxylic acid
SMILESCn1cnc(C(=O)O)c1.FC(F)(F)Oc1cccc(CNCC2C3CN(C4CCCC4)CC23)c1
InChIInChI=1S/C19H25F3N2O.C5H6N2O2/c20-19(21,22)25-15-7-3-4-13(8-15)9-23-10-16-17-11-24(12-18(16)17)14-5-1-2-6-14;1-7-2-4(5(8)9)6-3-7/h3-4,7-8,14,16-18,23H,1-2,5-6,9-12H2;2-3H,1H3,(H,8,9)
InChIKeyVCTFTXPUMBLEQR-UHFFFAOYSA-N
XLogP3.91
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-[(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
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
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
3-cyclopentyl-6-[2-[3-(trifluoromethoxy)phenyl]ethyl]-3-azabicyclo[3.1.0]hexane
CID 173110524
1-[3-(cyclopropylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine
CID 68777875
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-(2-methylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine
CID 69470902
N-(3-azabicyclo[3.1.0]hexan-6-ylmethyl)-1-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide
CID 11844911

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclopentyl-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-cyclopentyl-3-azabicyclo[3.1.0]hexan-6-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine;1-methylimidazole-4-carboxylic acid (CID 162542269) is 1-(3-cyclopentyl-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-cyclopentyl-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-cyclopentyl-3-azabicyclo[3.1.0]hexan-6-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine;1-methylimidazole-4-carboxylic acid is Cn1cnc(C(=O)O)c1.FC(F)(F)Oc1cccc(CNCC2C3CN(C4CCCC4)CC23)c1.
What is the InChIKey of 1-(3-cyclopentyl-3-azabicyclo[3.1.0]hexan-6-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine;1-methylimidazole-4-carboxylic acid?
The InChIKey is VCTFTXPUMBLEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N2O.C5H6N2O2/c20-19(21,22)25-15-7-3-4-13(8-15)9-23-10-16-17-11-24(12-18(16)17)14-5-1-2-6-14;1-7-2-4(5(8)9)6-3-7/h3-4,7-8,14,16-18,23H,1-2,5-6,9-12H2;2-3H,1H3,(H,8,9).
What are the key properties of 1-(3-cyclopentyl-3-azabicyclo[3.1.0]hexan-6-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine;1-methylimidazole-4-carboxylic acid?
1-(3-cyclopentyl-3-azabicyclo[3.1.0]hexan-6-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine;1-methylimidazole-4-carboxylic acid has a molecular weight of 480.53 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclopentyl-3-azabicyclo[3.1.0]hexan-6-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine;1-methylimidazole-4-carboxylic acid is sourced from PubChem (CID 162542269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).