formic acid;11-(pyridin-2-ylmethyl)-3-(3,3,3-trifluoropropyl)-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one

C19H26F3N3O4 — CID 155939810

IUPACformic acid;11-(pyridin-2-ylmethyl)-3-(3,3,3-trifluoropropyl)-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one
SMILESO=C1CCOC2(CCN(CCC(F)(F)F)CC2)CN1Cc1ccccn1.O=CO
InChIInChI=1S/C18H24F3N3O2.CH2O2/c19-18(20,21)7-11-23-9-5-17(6-10-23)14-24(16(25)4-12-26-17)13-15-3-1-2-8-22-15;2-1-3/h1-3,8H,4-7,9-14H2;1H,(H,2,3)
InChIKeyQSXFEBLMTSSPJJ-UHFFFAOYSA-N
MW417.43 g/mol
LogP2.32
Rot. Bonds4

About formic acid;11-(pyridin-2-ylmethyl)-3-(3,3,3-trifluoropropyl)-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one

formic acid;11-(pyridin-2-ylmethyl)-3-(3,3,3-trifluoropropyl)-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one (PubChem CID 155939810) has the molecular formula C19H26F3N3O4 and a molecular weight of 417.43 g/mol. Its IUPAC name is formic acid;11-(pyridin-2-ylmethyl)-3-(3,3,3-trifluoropropyl)-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one.

Molecular Properties

Compound Nameformic acid;11-(pyridin-2-ylmethyl)-3-(3,3,3-trifluoropropyl)-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one
PubChem CID155939810
Molecular FormulaC19H26F3N3O4
Molecular Weight417.43 g/mol
Exact Mass417.19
IUPAC Nameformic acid;11-(pyridin-2-ylmethyl)-3-(3,3,3-trifluoropropyl)-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one
SMILESO=C1CCOC2(CCN(CCC(F)(F)F)CC2)CN1Cc1ccccn1.O=CO
InChIInChI=1S/C18H24F3N3O2.CH2O2/c19-18(20,21)7-11-23-9-5-17(6-10-23)14-24(16(25)4-12-26-17)13-15-3-1-2-8-22-15;2-1-3/h1-3,8H,4-7,9-14H2;1H,(H,2,3)
InChIKeyQSXFEBLMTSSPJJ-UHFFFAOYSA-N
XLogP2.32
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-(pyridin-2-ylmethyl)-9-(2-pyrrolidin-1-ylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;tris(2,2,2-trifluoroacetic acid)
CID 155840249
9-(furan-3-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)
CID 155854041
4,9-bis(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 171693125
9-(pyridine-4-carbonyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)
CID 155829047
9-(5-methylpyrimidin-2-yl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 155839264
9-ethylsulfonyl-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97451062
formic acid;(1-methylpyrrolidin-3-yl)-[9-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone
CID 154913194
4-(pyridin-2-ylmethyl)-9-(pyridin-4-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tetrakis(2,2,2-trifluoroacetic acid)
CID 155828555
(6R)-8-[2-(2-oxopyrrolidin-1-yl)ethyl]-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 95866718
9-(3-fluorophenyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97451051
9-(furan-3-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155849181
4-(5-fluoropyrimidin-2-yl)-9-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 171697207

Frequently Asked Questions

What is the IUPAC name of formic acid;11-(pyridin-2-ylmethyl)-3-(3,3,3-trifluoropropyl)-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one?
The IUPAC name of formic acid;11-(pyridin-2-ylmethyl)-3-(3,3,3-trifluoropropyl)-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one (CID 155939810) is formic acid;11-(pyridin-2-ylmethyl)-3-(3,3,3-trifluoropropyl)-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one.
What is the SMILES notation for formic acid;11-(pyridin-2-ylmethyl)-3-(3,3,3-trifluoropropyl)-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one?
The canonical SMILES for formic acid;11-(pyridin-2-ylmethyl)-3-(3,3,3-trifluoropropyl)-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one is O=C1CCOC2(CCN(CCC(F)(F)F)CC2)CN1Cc1ccccn1.O=CO.
What is the InChIKey of formic acid;11-(pyridin-2-ylmethyl)-3-(3,3,3-trifluoropropyl)-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one?
The InChIKey is QSXFEBLMTSSPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N3O2.CH2O2/c19-18(20,21)7-11-23-9-5-17(6-10-23)14-24(16(25)4-12-26-17)13-15-3-1-2-8-22-15;2-1-3/h1-3,8H,4-7,9-14H2;1H,(H,2,3).
What are the key properties of formic acid;11-(pyridin-2-ylmethyl)-3-(3,3,3-trifluoropropyl)-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one?
formic acid;11-(pyridin-2-ylmethyl)-3-(3,3,3-trifluoropropyl)-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one has a molecular weight of 417.43 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;11-(pyridin-2-ylmethyl)-3-(3,3,3-trifluoropropyl)-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one is sourced from PubChem (CID 155939810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).