[(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-(6-methyl-2-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid)

C23H31F6N3O7 — CID 127022144

About [(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-(6-methyl-2-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid)

[(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-(6-methyl-2-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127022144) has the molecular formula C23H31F6N3O7 and a molecular weight of 575.50 g/mol. Its IUPAC name is [(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-(6-methyl-2-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: [(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-(6-methyl-2-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 127022144
• Molecular Formula: C23H31F6N3O7
• Molecular Weight: 575.50 g/mol
• Exact Mass: 575.21
• IUPAC Name: [(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-(6-methyl-2-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: COCCN1C[C@@H](C)[C@@]2(COCCN(C(=O)c3cccc(C)n3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H29N3O3.2C2HF3O2/c1-15-11-21(7-9-24-3)12-19(15)13-22(8-10-25-14-19)18(23)17-6-4-5-16(2)20-17;2*3-2(4,5)1(6)7/h4-6,15H,7-14H2,1-3H3;2*(H,6,7)/t15-,19+;;/m1../s1
• InChIKey: PBTMHGXDCOUZMZ-HOOCCGKBSA-N
• XLogP: 2.71
• TPSA: 129.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.50
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-(6-methyl-2-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of [(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-(6-methyl-2-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid) (CID 127022144) is [(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-(6-methyl-2-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for [(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-(6-methyl-2-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for [(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-(6-methyl-2-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid) is COCCN1C[C@@H](C)[C@@]2(COCCN(C(=O)c3cccc(C)n3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of [(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-(6-methyl-2-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is PBTMHGXDCOUZMZ-HOOCCGKBSA-N. The full InChI is InChI=1S/C19H29N3O3.2C2HF3O2/c1-15-11-21(7-9-24-3)12-19(15)13-22(8-10-25-14-19)18(23)17-6-4-5-16(2)20-17;2*3-2(4,5)1(6)7/h4-6,15H,7-14H2,1-3H3;2*(H,6,7)/t15-,19+;;/m1../s1.

What are the key properties of [(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-(6-methyl-2-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid)?

[(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-(6-methyl-2-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 575.50 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-(6-methyl-2-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127022144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).