2-(1-oxaspiro[5.5]undecan-4-ylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile

C17H20F3N3O — CID 133377940

IUPAC2-(1-oxaspiro[5.5]undecan-4-ylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1ccc(C(F)(F)F)nc1NC1CCOC2(CCCCC2)C1
InChIInChI=1S/C17H20F3N3O/c18-17(19,20)14-5-4-12(11-21)15(23-14)22-13-6-9-24-16(10-13)7-2-1-3-8-16/h4-5,13H,1-3,6-10H2,(H,22,23)
InChIKeyHTWQSKBTBMSSIC-UHFFFAOYSA-N
MW339.36 g/mol
LogP4.27
Rot. Bonds2

About 2-(1-oxaspiro[5.5]undecan-4-ylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile

2-(1-oxaspiro[5.5]undecan-4-ylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 133377940) has the molecular formula C17H20F3N3O and a molecular weight of 339.36 g/mol. Its IUPAC name is 2-(1-oxaspiro[5.5]undecan-4-ylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(1-oxaspiro[5.5]undecan-4-ylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID133377940
Molecular FormulaC17H20F3N3O
Molecular Weight339.36 g/mol
Exact Mass339.16
IUPAC Name2-(1-oxaspiro[5.5]undecan-4-ylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1ccc(C(F)(F)F)nc1NC1CCOC2(CCCCC2)C1
InChIInChI=1S/C17H20F3N3O/c18-17(19,20)14-5-4-12(11-21)15(23-14)22-13-6-9-24-16(10-13)7-2-1-3-8-16/h4-5,13H,1-3,6-10H2,(H,22,23)
InChIKeyHTWQSKBTBMSSIC-UHFFFAOYSA-N
XLogP4.27
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-oxaspiro[5.5]undecan-4-ylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-(1-oxaspiro[5.5]undecan-4-ylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile (CID 133377940) is 2-(1-oxaspiro[5.5]undecan-4-ylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-(1-oxaspiro[5.5]undecan-4-ylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-(1-oxaspiro[5.5]undecan-4-ylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile is N#Cc1ccc(C(F)(F)F)nc1NC1CCOC2(CCCCC2)C1.
What is the InChIKey of 2-(1-oxaspiro[5.5]undecan-4-ylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is HTWQSKBTBMSSIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O/c18-17(19,20)14-5-4-12(11-21)15(23-14)22-13-6-9-24-16(10-13)7-2-1-3-8-16/h4-5,13H,1-3,6-10H2,(H,22,23).
What are the key properties of 2-(1-oxaspiro[5.5]undecan-4-ylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile?
2-(1-oxaspiro[5.5]undecan-4-ylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 339.36 g/mol, XLogP of 4.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-oxaspiro[5.5]undecan-4-ylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 133377940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).