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

C21H20F4N4O2 — CID 118960459

IUPAC6-(3-fluorophenoxy)-2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(Oc2cccc(F)c2)nc1N1CCC2(CC1)CNCCO2
InChIInChI=1S/C21H20F4N4O2/c22-14-2-1-3-15(10-14)31-18-11-17(21(23,24)25)16(12-26)19(28-18)29-7-4-20(5-8-29)13-27-6-9-30-20/h1-3,10-11,27H,4-9,13H2
InChIKeyGLIANGZQVZIOQI-UHFFFAOYSA-N
MW436.41 g/mol
LogP3.86
Rot. Bonds3

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

6-(3-fluorophenoxy)-2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 118960459) has the molecular formula C21H20F4N4O2 and a molecular weight of 436.41 g/mol. Its IUPAC name is 6-(3-fluorophenoxy)-2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(3-fluorophenoxy)-2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID118960459
Molecular FormulaC21H20F4N4O2
Molecular Weight436.41 g/mol
Exact Mass436.15
IUPAC Name6-(3-fluorophenoxy)-2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(Oc2cccc(F)c2)nc1N1CCC2(CC1)CNCCO2
InChIInChI=1S/C21H20F4N4O2/c22-14-2-1-3-15(10-14)31-18-11-17(21(23,24)25)16(12-26)19(28-18)29-7-4-20(5-8-29)13-27-6-9-30-20/h1-3,10-11,27H,4-9,13H2
InChIKeyGLIANGZQVZIOQI-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 6-(3-fluorophenoxy)-2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 6-(3-fluorophenoxy)-2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 118960459) is 6-(3-fluorophenoxy)-2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-(3-fluorophenoxy)-2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-(3-fluorophenoxy)-2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile is N#Cc1c(C(F)(F)F)cc(Oc2cccc(F)c2)nc1N1CCC2(CC1)CNCCO2.
What is the InChIKey of 6-(3-fluorophenoxy)-2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is GLIANGZQVZIOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N4O2/c22-14-2-1-3-15(10-14)31-18-11-17(21(23,24)25)16(12-26)19(28-18)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 6-(3-fluorophenoxy)-2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
6-(3-fluorophenoxy)-2-(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 6-(3-fluorophenoxy)-2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 118960459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).