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

C22H22F4N4O2 — CID 130402978

IUPAC2-(3-fluorophenoxy)-6-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCN1CCOC2(CCN(c3cc(C(F)(F)F)c(C#N)c(Oc4cccc(F)c4)n3)CC2)C1
InChIInChI=1S/C22H22F4N4O2/c1-29-9-10-31-21(14-29)5-7-30(8-6-21)19-12-18(22(24,25)26)17(13-27)20(28-19)32-16-4-2-3-15(23)11-16/h2-4,11-12H,5-10,14H2,1H3
InChIKeyRVPIEBHUQHRPPH-UHFFFAOYSA-N
MW450.44 g/mol
LogP4.20
Rot. Bonds3

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

2-(3-fluorophenoxy)-6-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 130402978) has the molecular formula C22H22F4N4O2 and a molecular weight of 450.44 g/mol. Its IUPAC name is 2-(3-fluorophenoxy)-6-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(3-fluorophenoxy)-6-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID130402978
Molecular FormulaC22H22F4N4O2
Molecular Weight450.44 g/mol
Exact Mass450.17
IUPAC Name2-(3-fluorophenoxy)-6-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCN1CCOC2(CCN(c3cc(C(F)(F)F)c(C#N)c(Oc4cccc(F)c4)n3)CC2)C1
InChIInChI=1S/C22H22F4N4O2/c1-29-9-10-31-21(14-29)5-7-30(8-6-21)19-12-18(22(24,25)26)17(13-27)20(28-19)32-16-4-2-3-15(23)11-16/h2-4,11-12H,5-10,14H2,1H3
InChIKeyRVPIEBHUQHRPPH-UHFFFAOYSA-N
XLogP4.20
TPSA61.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.44
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenoxy)-6-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-(3-fluorophenoxy)-6-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 130402978) is 2-(3-fluorophenoxy)-6-(4-methyl-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-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-(3-fluorophenoxy)-6-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile is CN1CCOC2(CCN(c3cc(C(F)(F)F)c(C#N)c(Oc4cccc(F)c4)n3)CC2)C1.
What is the InChIKey of 2-(3-fluorophenoxy)-6-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is RVPIEBHUQHRPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N4O2/c1-29-9-10-31-21(14-29)5-7-30(8-6-21)19-12-18(22(24,25)26)17(13-27)20(28-19)32-16-4-2-3-15(23)11-16/h2-4,11-12H,5-10,14H2,1H3.
What are the key properties of 2-(3-fluorophenoxy)-6-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
2-(3-fluorophenoxy)-6-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 450.44 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenoxy)-6-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 130402978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).