4-[(5S)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]cinnoline-3-carbonitrile

C19H19F3N4O — CID 129348097

IUPAC4-[(5S)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]cinnoline-3-carbonitrile
SMILESN#Cc1nnc2ccccc2c1N1CC[C@H](C(F)(F)F)C2(CCOCC2)C1
InChIInChI=1S/C19H19F3N4O/c20-19(21,22)16-5-8-26(12-18(16)6-9-27-10-7-18)17-13-3-1-2-4-14(13)24-25-15(17)11-23/h1-4,16H,5-10,12H2/t16-/m0/s1
InChIKeyZKYJNVZHRGWSNF-INIZCTEOSA-N
MW376.38 g/mol
LogP3.69
Rot. Bonds1

About 4-[(5S)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]cinnoline-3-carbonitrile

4-[(5S)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]cinnoline-3-carbonitrile (PubChem CID 129348097) has the molecular formula C19H19F3N4O and a molecular weight of 376.38 g/mol. Its IUPAC name is 4-[(5S)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]cinnoline-3-carbonitrile.

Molecular Properties

Compound Name4-[(5S)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]cinnoline-3-carbonitrile
PubChem CID129348097
Molecular FormulaC19H19F3N4O
Molecular Weight376.38 g/mol
Exact Mass376.15
IUPAC Name4-[(5S)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]cinnoline-3-carbonitrile
SMILESN#Cc1nnc2ccccc2c1N1CC[C@H](C(F)(F)F)C2(CCOCC2)C1
InChIInChI=1S/C19H19F3N4O/c20-19(21,22)16-5-8-26(12-18(16)6-9-27-10-7-18)17-13-3-1-2-4-14(13)24-25-15(17)11-23/h1-4,16H,5-10,12H2/t16-/m0/s1
InChIKeyZKYJNVZHRGWSNF-INIZCTEOSA-N
XLogP3.69
TPSA62.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(5S)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]cinnoline-3-carbonitrile?
The IUPAC name of 4-[(5S)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]cinnoline-3-carbonitrile (CID 129348097) is 4-[(5S)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]cinnoline-3-carbonitrile.
What is the SMILES notation for 4-[(5S)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]cinnoline-3-carbonitrile?
The canonical SMILES for 4-[(5S)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]cinnoline-3-carbonitrile is N#Cc1nnc2ccccc2c1N1CC[C@H](C(F)(F)F)C2(CCOCC2)C1.
What is the InChIKey of 4-[(5S)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]cinnoline-3-carbonitrile?
The InChIKey is ZKYJNVZHRGWSNF-INIZCTEOSA-N. The full InChI is InChI=1S/C19H19F3N4O/c20-19(21,22)16-5-8-26(12-18(16)6-9-27-10-7-18)17-13-3-1-2-4-14(13)24-25-15(17)11-23/h1-4,16H,5-10,12H2/t16-/m0/s1.
What are the key properties of 4-[(5S)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]cinnoline-3-carbonitrile?
4-[(5S)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]cinnoline-3-carbonitrile has a molecular weight of 376.38 g/mol, XLogP of 3.69, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5S)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]cinnoline-3-carbonitrile is sourced from PubChem (CID 129348097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).