(1R,5S,6S)-N-cyclobutyl-3-[(1-methylpyrazol-4-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid

C18H25F3N4O4 — CID 155832957

About (1R,5S,6S)-N-cyclobutyl-3-[(1-methylpyrazol-4-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid

(1R,5S,6S)-N-cyclobutyl-3-[(1-methylpyrazol-4-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155832957) has the molecular formula C18H25F3N4O4 and a molecular weight of 418.42 g/mol. Its IUPAC name is (1R,5S,6S)-N-cyclobutyl-3-[(1-methylpyrazol-4-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (1R,5S,6S)-N-cyclobutyl-3-[(1-methylpyrazol-4-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155832957
• Molecular Formula: C18H25F3N4O4
• Molecular Weight: 418.42 g/mol
• Exact Mass: 418.18
• IUPAC Name: (1R,5S,6S)-N-cyclobutyl-3-[(1-methylpyrazol-4-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: Cn1cc(CN2C[C@H]3C[C@H](C(=O)NC4CCC4)[C@@H](C2)O3)cn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H24N4O2.C2HF3O2/c1-19-7-11(6-17-19)8-20-9-13-5-14(15(10-20)22-13)16(21)18-12-3-2-4-12;3-2(4,5)1(6)7/h6-7,12-15H,2-5,8-10H2,1H3,(H,18,21);(H,6,7)/t13-,14+,15-;/m1./s1
• InChIKey: LMMMWAUBVNQJEZ-USAYTKQKSA-N
• XLogP: 1.31
• TPSA: 96.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.42
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6S)-N-cyclobutyl-3-[(1-methylpyrazol-4-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (1R,5S,6S)-N-cyclobutyl-3-[(1-methylpyrazol-4-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid (CID 155832957) is (1R,5S,6S)-N-cyclobutyl-3-[(1-methylpyrazol-4-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (1R,5S,6S)-N-cyclobutyl-3-[(1-methylpyrazol-4-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (1R,5S,6S)-N-cyclobutyl-3-[(1-methylpyrazol-4-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid is Cn1cc(CN2C[C@H]3C[C@H](C(=O)NC4CCC4)[C@@H](C2)O3)cn1.O=C(O)C(F)(F)F.

What is the InChIKey of (1R,5S,6S)-N-cyclobutyl-3-[(1-methylpyrazol-4-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is LMMMWAUBVNQJEZ-USAYTKQKSA-N. The full InChI is InChI=1S/C16H24N4O2.C2HF3O2/c1-19-7-11(6-17-19)8-20-9-13-5-14(15(10-20)22-13)16(21)18-12-3-2-4-12;3-2(4,5)1(6)7/h6-7,12-15H,2-5,8-10H2,1H3,(H,18,21);(H,6,7)/t13-,14+,15-;/m1./s1.

What are the key properties of (1R,5S,6S)-N-cyclobutyl-3-[(1-methylpyrazol-4-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid?

(1R,5S,6S)-N-cyclobutyl-3-[(1-methylpyrazol-4-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 418.42 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S,6S)-N-cyclobutyl-3-[(1-methylpyrazol-4-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155832957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).