(5R,9R)-N-pyridin-2-yl-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)

C22H25F6N3O5S — CID 155846143

About (5R,9R)-N-pyridin-2-yl-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)

(5R,9R)-N-pyridin-2-yl-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155846143) has the molecular formula C22H25F6N3O5S and a molecular weight of 557.51 g/mol. Its IUPAC name is (5R,9R)-N-pyridin-2-yl-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (5R,9R)-N-pyridin-2-yl-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155846143
• Molecular Formula: C22H25F6N3O5S
• Molecular Weight: 557.51 g/mol
• Exact Mass: 557.14
• IUPAC Name: (5R,9R)-N-pyridin-2-yl-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(N[C@@H]2CCO[C@]3(CCN(Cc4ccsc4)C3)C2)nc1
• InChI: InChI=1S/C18H23N3OS.2C2HF3O2/c1-2-7-19-17(3-1)20-16-4-9-22-18(11-16)6-8-21(14-18)12-15-5-10-23-13-15;2*3-2(4,5)1(6)7/h1-3,5,7,10,13,16H,4,6,8-9,11-12,14H2,(H,19,20);2*(H,6,7)/t16-,18-;;/m1../s1
• InChIKey: MNVDYQNJPWUKOW-XMHBETNISA-N
• XLogP: 4.65
• TPSA: 111.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.51
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (5R,9R)-N-pyridin-2-yl-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (5R,9R)-N-pyridin-2-yl-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid) (CID 155846143) is (5R,9R)-N-pyridin-2-yl-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (5R,9R)-N-pyridin-2-yl-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (5R,9R)-N-pyridin-2-yl-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(N[C@@H]2CCO[C@]3(CCN(Cc4ccsc4)C3)C2)nc1.

What is the InChIKey of (5R,9R)-N-pyridin-2-yl-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is MNVDYQNJPWUKOW-XMHBETNISA-N. The full InChI is InChI=1S/C18H23N3OS.2C2HF3O2/c1-2-7-19-17(3-1)20-16-4-9-22-18(11-16)6-8-21(14-18)12-15-5-10-23-13-15;2*3-2(4,5)1(6)7/h1-3,5,7,10,13,16H,4,6,8-9,11-12,14H2,(H,19,20);2*(H,6,7)/t16-,18-;;/m1../s1.

What are the key properties of (5R,9R)-N-pyridin-2-yl-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)?

(5R,9R)-N-pyridin-2-yl-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 557.51 g/mol, XLogP of 4.65, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,9R)-N-pyridin-2-yl-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155846143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).