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

C22H26F3N3O3S — CID 162621716

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

1-[3-(cyclopropylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine;1,3-thiazole-4-carboxylic acid (PubChem CID 162621716) has the molecular formula C22H26F3N3O3S and a molecular weight of 469.53 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine;1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-(cyclopropylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine;1,3-thiazole-4-carboxylic acid
• PubChem CID: 162621716
• Molecular Formula: C22H26F3N3O3S
• Molecular Weight: 469.53 g/mol
• Exact Mass: 469.16
• IUPAC Name: 1-[3-(cyclopropylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine;1,3-thiazole-4-carboxylic acid
• SMILES: FC(F)(F)Oc1cccc(CNCC2C3CN(CC4CC4)CC23)c1.O=C(O)c1cscn1
• InChI: InChI=1S/C18H23F3N2O.C4H3NO2S/c19-18(20,21)24-14-3-1-2-13(6-14)7-22-8-15-16-10-23(11-17(15)16)9-12-4-5-12;6-4(7)3-1-8-2-5-3/h1-3,6,12,15-17,22H,4-5,7-11H2;1-2H,(H,6,7)
• InChIKey: VKWUTDBYTGAIFY-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 74.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.53
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine;1,3-thiazole-4-carboxylic acid?

The IUPAC name of 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) is 1-[3-(cyclopropylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine;1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 1-[3-(cyclopropylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine;1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 1-[3-(cyclopropylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine;1,3-thiazole-4-carboxylic acid is FC(F)(F)Oc1cccc(CNCC2C3CN(CC4CC4)CC23)c1.O=C(O)c1cscn1.

What is the InChIKey of 1-[3-(cyclopropylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine;1,3-thiazole-4-carboxylic acid?

The InChIKey is VKWUTDBYTGAIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2O.C4H3NO2S/c19-18(20,21)24-14-3-1-2-13(6-14)7-22-8-15-16-10-23(11-17(15)16)9-12-4-5-12;6-4(7)3-1-8-2-5-3/h1-3,6,12,15-17,22H,4-5,7-11H2;1-2H,(H,6,7).

What are the key properties of 1-[3-(cyclopropylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine;1,3-thiazole-4-carboxylic acid?

1-[3-(cyclopropylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine;1,3-thiazole-4-carboxylic acid has a molecular weight of 469.53 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(cyclopropylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine;1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 162621716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).