N-[2-(dimethylamino)ethyl]-3-[(1-methylpyrazol-4-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;bis(2,2,2-trifluoroacetic acid)

C20H29F6N5O6 — CID 155826459

About N-[2-(dimethylamino)ethyl]-3-[(1-methylpyrazol-4-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;bis(2,2,2-trifluoroacetic acid)

N-[2-(dimethylamino)ethyl]-3-[(1-methylpyrazol-4-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155826459) has the molecular formula C20H29F6N5O6 and a molecular weight of 549.47 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-[(1-methylpyrazol-4-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-3-[(1-methylpyrazol-4-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155826459
• Molecular Formula: C20H29F6N5O6
• Molecular Weight: 549.47 g/mol
• Exact Mass: 549.20
• IUPAC Name: N-[2-(dimethylamino)ethyl]-3-[(1-methylpyrazol-4-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN(C)CCNC(=O)C1CC2CN(Cc3cnn(C)c3)CC1O2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H27N5O2.2C2HF3O2/c1-19(2)5-4-17-16(22)14-6-13-10-21(11-15(14)23-13)9-12-7-18-20(3)8-12;2*3-2(4,5)1(6)7/h7-8,13-15H,4-6,9-11H2,1-3H3,(H,17,22);2*(H,6,7)
• InChIKey: NMDYCFHGKCFVSE-UHFFFAOYSA-N
• XLogP: 0.95
• TPSA: 137.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.47
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3-[(1-methylpyrazol-4-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[2-(dimethylamino)ethyl]-3-[(1-methylpyrazol-4-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 155826459) is N-[2-(dimethylamino)ethyl]-3-[(1-methylpyrazol-4-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-[(1-methylpyrazol-4-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-[(1-methylpyrazol-4-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;bis(2,2,2-trifluoroacetic acid) is CN(C)CCNC(=O)C1CC2CN(Cc3cnn(C)c3)CC1O2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-[(1-methylpyrazol-4-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is NMDYCFHGKCFVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O2.2C2HF3O2/c1-19(2)5-4-17-16(22)14-6-13-10-21(11-15(14)23-13)9-12-7-18-20(3)8-12;2*3-2(4,5)1(6)7/h7-8,13-15H,4-6,9-11H2,1-3H3,(H,17,22);2*(H,6,7).

What are the key properties of N-[2-(dimethylamino)ethyl]-3-[(1-methylpyrazol-4-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;bis(2,2,2-trifluoroacetic acid)?

N-[2-(dimethylamino)ethyl]-3-[(1-methylpyrazol-4-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 549.47 g/mol, XLogP of 0.95, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-3-[(1-methylpyrazol-4-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155826459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).