[9-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)

C23H25F6N3O6S — CID 118746355

About [9-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)

[9-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-3-ylmethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746355) has the molecular formula C23H25F6N3O6S and a molecular weight of 585.52 g/mol. Its IUPAC name is [9-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-3-ylmethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: [9-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 118746355
• Molecular Formula: C23H25F6N3O6S
• Molecular Weight: 585.52 g/mol
• Exact Mass: 585.14
• IUPAC Name: [9-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1ccsc1)N1CCOC2(CCN(Cc3cccnc3)CC2)C1
• InChI: InChI=1S/C19H23N3O2S.2C2HF3O2/c23-18(17-3-11-25-14-17)22-9-10-24-19(15-22)4-7-21(8-5-19)13-16-2-1-6-20-12-16;2*3-2(4,5)1(6)7/h1-3,6,11-12,14H,4-5,7-10,13,15H2;2*(H,6,7)
• InChIKey: FNSCISUNVUBZJB-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 120.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.52
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [9-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of [9-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-3-ylmethanone;bis(2,2,2-trifluoroacetic acid) (CID 118746355) is [9-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-3-ylmethanone;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for [9-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for [9-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-3-ylmethanone;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1ccsc1)N1CCOC2(CCN(Cc3cccnc3)CC2)C1.

What is the InChIKey of [9-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is FNSCISUNVUBZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2S.2C2HF3O2/c23-18(17-3-11-25-14-17)22-9-10-24-19(15-22)4-7-21(8-5-19)13-16-2-1-6-20-12-16;2*3-2(4,5)1(6)7/h1-3,6,11-12,14H,4-5,7-10,13,15H2;2*(H,6,7).

What are the key properties of [9-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)?

[9-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-3-ylmethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 585.52 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [9-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-3-ylmethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).