(3,4-dimethylphenyl)-[11-(pyridin-4-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]methanone;bis(2,2,2-trifluoroacetic acid)

C28H33F6N3O6 — CID 155856866

About (3,4-dimethylphenyl)-[11-(pyridin-4-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]methanone;bis(2,2,2-trifluoroacetic acid)

(3,4-dimethylphenyl)-[11-(pyridin-4-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]methanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155856866) has the molecular formula C28H33F6N3O6 and a molecular weight of 621.58 g/mol. Its IUPAC name is (3,4-dimethylphenyl)-[11-(pyridin-4-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]methanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3,4-dimethylphenyl)-[11-(pyridin-4-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]methanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155856866
• Molecular Formula: C28H33F6N3O6
• Molecular Weight: 621.58 g/mol
• Exact Mass: 621.23
• IUPAC Name: (3,4-dimethylphenyl)-[11-(pyridin-4-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]methanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1ccc(C(=O)N2CCC3(CC2)COCCN(Cc2ccncc2)C3)cc1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H31N3O2.2C2HF3O2/c1-19-3-4-22(15-20(19)2)23(28)27-11-7-24(8-12-27)17-26(13-14-29-18-24)16-21-5-9-25-10-6-21;2*3-2(4,5)1(6)7/h3-6,9-10,15H,7-8,11-14,16-18H2,1-2H3;2*(H,6,7)
• InChIKey: MPKXCKMRZFEGAF-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 120.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.58
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl)-[11-(pyridin-4-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]methanone;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (3,4-dimethylphenyl)-[11-(pyridin-4-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]methanone;bis(2,2,2-trifluoroacetic acid) (CID 155856866) is (3,4-dimethylphenyl)-[11-(pyridin-4-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]methanone;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (3,4-dimethylphenyl)-[11-(pyridin-4-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]methanone;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (3,4-dimethylphenyl)-[11-(pyridin-4-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]methanone;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(C(=O)N2CCC3(CC2)COCCN(Cc2ccncc2)C3)cc1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (3,4-dimethylphenyl)-[11-(pyridin-4-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]methanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is MPKXCKMRZFEGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2.2C2HF3O2/c1-19-3-4-22(15-20(19)2)23(28)27-11-7-24(8-12-27)17-26(13-14-29-18-24)16-21-5-9-25-10-6-21;2*3-2(4,5)1(6)7/h3-6,9-10,15H,7-8,11-14,16-18H2,1-2H3;2*(H,6,7).

What are the key properties of (3,4-dimethylphenyl)-[11-(pyridin-4-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]methanone;bis(2,2,2-trifluoroacetic acid)?

(3,4-dimethylphenyl)-[11-(pyridin-4-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]methanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 621.58 g/mol, XLogP of 4.72, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3,4-dimethylphenyl)-[11-(pyridin-4-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]methanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155856866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).