3-[2-[(1-methylimidazol-2-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]benzonitrile;2,2,2-trifluoroacetic acid

C23H28F3N5O3 — CID 155838829

About 3-[2-[(1-methylimidazol-2-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]benzonitrile;2,2,2-trifluoroacetic acid

3-[2-[(1-methylimidazol-2-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]benzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 155838829) has the molecular formula C23H28F3N5O3 and a molecular weight of 479.50 g/mol. Its IUPAC name is 3-[2-[(1-methylimidazol-2-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]benzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[2-[(1-methylimidazol-2-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]benzonitrile;2,2,2-trifluoroacetic acid
• PubChem CID: 155838829
• Molecular Formula: C23H28F3N5O3
• Molecular Weight: 479.50 g/mol
• Exact Mass: 479.21
• IUPAC Name: 3-[2-[(1-methylimidazol-2-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]benzonitrile;2,2,2-trifluoroacetic acid
• SMILES: Cn1ccnc1CN1CCCC2(COCCN(c3cccc(C#N)c3)C2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H27N5O.C2HF3O2/c1-24-9-7-23-20(24)14-25-8-3-6-21(15-25)16-26(10-11-27-17-21)19-5-2-4-18(12-19)13-22;3-2(4,5)1(6)7/h2,4-5,7,9,12H,3,6,8,10-11,14-17H2,1H3;(H,6,7)
• InChIKey: KLUIFFGSJUHXEQ-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 94.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.50
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1-methylimidazol-2-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]benzonitrile;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[2-[(1-methylimidazol-2-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]benzonitrile;2,2,2-trifluoroacetic acid (CID 155838829) is 3-[2-[(1-methylimidazol-2-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]benzonitrile;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[2-[(1-methylimidazol-2-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]benzonitrile;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[2-[(1-methylimidazol-2-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]benzonitrile;2,2,2-trifluoroacetic acid is Cn1ccnc1CN1CCCC2(COCCN(c3cccc(C#N)c3)C2)C1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[2-[(1-methylimidazol-2-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]benzonitrile;2,2,2-trifluoroacetic acid?

The InChIKey is KLUIFFGSJUHXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O.C2HF3O2/c1-24-9-7-23-20(24)14-25-8-3-6-21(15-25)16-26(10-11-27-17-21)19-5-2-4-18(12-19)13-22;3-2(4,5)1(6)7/h2,4-5,7,9,12H,3,6,8,10-11,14-17H2,1H3;(H,6,7).

What are the key properties of 3-[2-[(1-methylimidazol-2-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]benzonitrile;2,2,2-trifluoroacetic acid?

3-[2-[(1-methylimidazol-2-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]benzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 479.50 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(1-methylimidazol-2-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]benzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155838829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).