10-(oxan-4-yl)-2-(pyridin-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)

C25H32F9N3O8 — CID 118747233

IUPAC10-(oxan-4-yl)-2-(pyridin-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(CN2CCC3(COCCN(C4CCOCC4)C3)C2)c1
InChIInChI=1S/C19H29N3O2.3C2HF3O2/c1-2-17(12-20-6-1)13-21-7-5-19(14-21)15-22(8-11-24-16-19)18-3-9-23-10-4-18;3*3-2(4,5)1(6)7/h1-2,6,12,18H,3-5,7-11,13-16H2;3*(H,6,7)
InChIKeyJTJSQFSGIVKQBC-UHFFFAOYSA-N
MW673.53 g/mol
LogP3.68
Rot. Bonds3

About 10-(oxan-4-yl)-2-(pyridin-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)

10-(oxan-4-yl)-2-(pyridin-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid) (PubChem CID 118747233) has the molecular formula C25H32F9N3O8 and a molecular weight of 673.53 g/mol. Its IUPAC name is 10-(oxan-4-yl)-2-(pyridin-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name10-(oxan-4-yl)-2-(pyridin-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)
PubChem CID118747233
Molecular FormulaC25H32F9N3O8
Molecular Weight673.53 g/mol
Exact Mass673.20
IUPAC Name10-(oxan-4-yl)-2-(pyridin-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(CN2CCC3(COCCN(C4CCOCC4)C3)C2)c1
InChIInChI=1S/C19H29N3O2.3C2HF3O2/c1-2-17(12-20-6-1)13-21-7-5-19(14-21)15-22(8-11-24-16-19)18-3-9-23-10-4-18;3*3-2(4,5)1(6)7/h1-2,6,12,18H,3-5,7-11,13-16H2;3*(H,6,7)
InChIKeyJTJSQFSGIVKQBC-UHFFFAOYSA-N
XLogP3.68
TPSA149.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.53
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-(pyridin-3-ylmethyl)-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 171689920
2-(furan-2-ylmethyl)-10-(pyridin-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 171696094
1-[2-(oxan-4-yl)-2,8-diazaspiro[4.5]decan-8-yl]-2-pyridin-3-ylethanone;bis(2,2,2-trifluoroacetic acid)
CID 118746383
11-pyrazin-2-yl-2-(pyridin-3-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 171697168
3-ethylsulfonyl-11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 155857687
8-(cyclopropylmethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
CID 155824993
9-(oxan-4-ylmethyl)-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155841188
3-pyrazin-2-yl-11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 171692634
N-cyclopropyl-2-(pyridin-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane-10-carboxamide
CID 134070752
8-cyclopropylsulfonyl-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 171692911
(4-fluorophenyl)-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]methanone;2,2,2-trifluoroacetic acid
CID 171694300
2-(dimethylamino)-1-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]ethanone;tris(2,2,2-trifluoroacetic acid)
CID 155857561

Frequently Asked Questions

What is the IUPAC name of 10-(oxan-4-yl)-2-(pyridin-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 10-(oxan-4-yl)-2-(pyridin-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid) (CID 118747233) is 10-(oxan-4-yl)-2-(pyridin-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 10-(oxan-4-yl)-2-(pyridin-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 10-(oxan-4-yl)-2-(pyridin-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(CN2CCC3(COCCN(C4CCOCC4)C3)C2)c1.
What is the InChIKey of 10-(oxan-4-yl)-2-(pyridin-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is JTJSQFSGIVKQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2.3C2HF3O2/c1-2-17(12-20-6-1)13-21-7-5-19(14-21)15-22(8-11-24-16-19)18-3-9-23-10-4-18;3*3-2(4,5)1(6)7/h1-2,6,12,18H,3-5,7-11,13-16H2;3*(H,6,7).
What are the key properties of 10-(oxan-4-yl)-2-(pyridin-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)?
10-(oxan-4-yl)-2-(pyridin-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 673.53 g/mol, XLogP of 3.68, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(oxan-4-yl)-2-(pyridin-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118747233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).