2-(3-fluorophenoxy)-6-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile

C21H20F4N4O2 — CID 118960458

IUPAC2-(3-fluorophenoxy)-6-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(N2CCC3(CC2)CNCCO3)nc1Oc1cccc(F)c1
InChIInChI=1S/C21H20F4N4O2/c22-14-2-1-3-15(10-14)31-19-16(12-26)17(21(23,24)25)11-18(28-19)29-7-4-20(5-8-29)13-27-6-9-30-20/h1-3,10-11,27H,4-9,13H2
InChIKeyTWRVBPMQXOYTBQ-UHFFFAOYSA-N
MW436.41 g/mol
LogP3.86
Rot. Bonds3

About 2-(3-fluorophenoxy)-6-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile

2-(3-fluorophenoxy)-6-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 118960458) has the molecular formula C21H20F4N4O2 and a molecular weight of 436.41 g/mol. Its IUPAC name is 2-(3-fluorophenoxy)-6-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(3-fluorophenoxy)-6-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID118960458
Molecular FormulaC21H20F4N4O2
Molecular Weight436.41 g/mol
Exact Mass436.15
IUPAC Name2-(3-fluorophenoxy)-6-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(N2CCC3(CC2)CNCCO3)nc1Oc1cccc(F)c1
InChIInChI=1S/C21H20F4N4O2/c22-14-2-1-3-15(10-14)31-19-16(12-26)17(21(23,24)25)11-18(28-19)29-7-4-20(5-8-29)13-27-6-9-30-20/h1-3,10-11,27H,4-9,13H2
InChIKeyTWRVBPMQXOYTBQ-UHFFFAOYSA-N
XLogP3.86
TPSA70.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.41
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenoxy)-6-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-(3-fluorophenoxy)-6-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 118960458) is 2-(3-fluorophenoxy)-6-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-(3-fluorophenoxy)-6-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-(3-fluorophenoxy)-6-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile is N#Cc1c(C(F)(F)F)cc(N2CCC3(CC2)CNCCO3)nc1Oc1cccc(F)c1.
What is the InChIKey of 2-(3-fluorophenoxy)-6-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is TWRVBPMQXOYTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N4O2/c22-14-2-1-3-15(10-14)31-19-16(12-26)17(21(23,24)25)11-18(28-19)29-7-4-20(5-8-29)13-27-6-9-30-20/h1-3,10-11,27H,4-9,13H2.
What are the key properties of 2-(3-fluorophenoxy)-6-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
2-(3-fluorophenoxy)-6-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 436.41 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenoxy)-6-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 118960458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).