8-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

C21H25F6N5O6 — CID 118746420

IUPAC8-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nnc(N2CCCC3(CN(Cc4ccncc4)CCO3)C2)o1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N5O2.2C2HF3O2/c1-14-19-20-16(24-14)22-8-2-5-17(13-22)12-21(9-10-23-17)11-15-3-6-18-7-4-15;2*3-2(4,5)1(6)7/h3-4,6-7H,2,5,8-13H2,1H3;2*(H,6,7)
InChIKeyMFKXGWULSBXXCB-UHFFFAOYSA-N
MW557.45 g/mol
LogP2.91
Rot. Bonds3

About 8-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

8-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746420) has the molecular formula C21H25F6N5O6 and a molecular weight of 557.45 g/mol. Its IUPAC name is 8-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name8-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746420
Molecular FormulaC21H25F6N5O6
Molecular Weight557.45 g/mol
Exact Mass557.17
IUPAC Name8-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nnc(N2CCCC3(CN(Cc4ccncc4)CCO3)C2)o1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N5O2.2C2HF3O2/c1-14-19-20-16(24-14)22-8-2-5-17(13-22)12-21(9-10-23-17)11-15-3-6-18-7-4-15;2*3-2(4,5)1(6)7/h3-4,6-7H,2,5,8-13H2,1H3;2*(H,6,7)
InChIKeyMFKXGWULSBXXCB-UHFFFAOYSA-N
XLogP2.91
TPSA142.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.45
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 8-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 8-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (CID 118746420) is 8-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 8-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 8-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is Cc1nnc(N2CCCC3(CN(Cc4ccncc4)CCO3)C2)o1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 8-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MFKXGWULSBXXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2.2C2HF3O2/c1-14-19-20-16(24-14)22-8-2-5-17(13-22)12-21(9-10-23-17)11-15-3-6-18-7-4-15;2*3-2(4,5)1(6)7/h3-4,6-7H,2,5,8-13H2,1H3;2*(H,6,7).
What are the key properties of 8-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
8-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 557.45 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).