N-[2-(dimethylamino)ethyl]-3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid

C17H23F4N5O4 — CID 155826623

About N-[2-(dimethylamino)ethyl]-3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid

N-[2-(dimethylamino)ethyl]-3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155826623) has the molecular formula C17H23F4N5O4 and a molecular weight of 437.39 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155826623
• Molecular Formula: C17H23F4N5O4
• Molecular Weight: 437.39 g/mol
• Exact Mass: 437.17
• IUPAC Name: N-[2-(dimethylamino)ethyl]-3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CN(C)CCNC(=O)C1CC2CN(c3ncc(F)cn3)CC1O2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C15H22FN5O2.C2HF3O2/c1-20(2)4-3-17-14(22)12-5-11-8-21(9-13(12)23-11)15-18-6-10(16)7-19-15;3-2(4,5)1(6)7/h6-7,11-13H,3-5,8-9H2,1-2H3,(H,17,22);(H,6,7)
• InChIKey: HFEKYCHSVWLVSY-UHFFFAOYSA-N
• XLogP: 0.52
• TPSA: 107.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.39
LogP ≤ 5	0.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[2-(dimethylamino)ethyl]-3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid (CID 155826623) is N-[2-(dimethylamino)ethyl]-3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid is CN(C)CCNC(=O)C1CC2CN(c3ncc(F)cn3)CC1O2.O=C(O)C(F)(F)F.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is HFEKYCHSVWLVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN5O2.C2HF3O2/c1-20(2)4-3-17-14(22)12-5-11-8-21(9-13(12)23-11)15-18-6-10(16)7-19-15;3-2(4,5)1(6)7/h6-7,11-13H,3-5,8-9H2,1-2H3,(H,17,22);(H,6,7).

What are the key properties of N-[2-(dimethylamino)ethyl]-3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid?

N-[2-(dimethylamino)ethyl]-3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 437.39 g/mol, XLogP of 0.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).