N,N-dimethyl-2-[4-(5-methylpyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide;bis(2,2,2-trifluoroacetic acid)

C21H29F6N5O6 — CID 118745727

About N,N-dimethyl-2-[4-(5-methylpyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide;bis(2,2,2-trifluoroacetic acid)

N,N-dimethyl-2-[4-(5-methylpyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745727) has the molecular formula C21H29F6N5O6 and a molecular weight of 561.48 g/mol. Its IUPAC name is N,N-dimethyl-2-[4-(5-methylpyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N,N-dimethyl-2-[4-(5-methylpyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 118745727
• Molecular Formula: C21H29F6N5O6
• Molecular Weight: 561.48 g/mol
• Exact Mass: 561.20
• IUPAC Name: N,N-dimethyl-2-[4-(5-methylpyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1cnc(N2CCOC3(CCCN(CC(=O)N(C)C)C3)C2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H27N5O2.2C2HF3O2/c1-14-9-18-16(19-10-14)22-7-8-24-17(13-22)5-4-6-21(12-17)11-15(23)20(2)3;2*3-2(4,5)1(6)7/h9-10H,4-8,11-13H2,1-3H3;2*(H,6,7)
• InChIKey: QMMYIXHLGDKKIV-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 136.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.48
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[4-(5-methylpyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N,N-dimethyl-2-[4-(5-methylpyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide;bis(2,2,2-trifluoroacetic acid) (CID 118745727) is N,N-dimethyl-2-[4-(5-methylpyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N,N-dimethyl-2-[4-(5-methylpyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N,N-dimethyl-2-[4-(5-methylpyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide;bis(2,2,2-trifluoroacetic acid) is Cc1cnc(N2CCOC3(CCCN(CC(=O)N(C)C)C3)C2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N,N-dimethyl-2-[4-(5-methylpyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is QMMYIXHLGDKKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O2.2C2HF3O2/c1-14-9-18-16(19-10-14)22-7-8-24-17(13-22)5-4-6-21(12-17)11-15(23)20(2)3;2*3-2(4,5)1(6)7/h9-10H,4-8,11-13H2,1-3H3;2*(H,6,7).

What are the key properties of N,N-dimethyl-2-[4-(5-methylpyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide;bis(2,2,2-trifluoroacetic acid)?

N,N-dimethyl-2-[4-(5-methylpyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 561.48 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-2-[4-(5-methylpyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).