1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-cyano-3-pyridinyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate

C19H20F6N4O3 — CID 135238474

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-cyano-3-pyridinyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESN#Cc1ncccc1CN1CCOC2(CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)C1
InChIInChI=1S/C19H20F6N4O3/c20-18(21,22)15(19(23,24)25)32-16(30)29-6-3-17(4-7-29)12-28(8-9-31-17)11-13-2-1-5-27-14(13)10-26/h1-2,5,15H,3-4,6-9,11-12H2
InChIKeyLYEFIYQBQCLJIL-UHFFFAOYSA-N
MW466.38 g/mol
LogP3.25
Rot. Bonds3

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-cyano-3-pyridinyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-cyano-3-pyridinyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (PubChem CID 135238474) has the molecular formula C19H20F6N4O3 and a molecular weight of 466.38 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-cyano-3-pyridinyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-cyano-3-pyridinyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
PubChem CID135238474
Molecular FormulaC19H20F6N4O3
Molecular Weight466.38 g/mol
Exact Mass466.14
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-cyano-3-pyridinyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESN#Cc1ncccc1CN1CCOC2(CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)C1
InChIInChI=1S/C19H20F6N4O3/c20-18(21,22)15(19(23,24)25)32-16(30)29-6-3-17(4-7-29)12-28(8-9-31-17)11-13-2-1-5-27-14(13)10-26/h1-2,5,15H,3-4,6-9,11-12H2
InChIKeyLYEFIYQBQCLJIL-UHFFFAOYSA-N
XLogP3.25
TPSA78.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.38
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-cyano-3-pyridinyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate with MolForge

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Related Compounds

1,1,1,3,3,3-Hexafluoropropan-2-yl 4-(dipyridin-3-ylmethyl)piperazine-1-carboxylate
CID 71656799
US10858373, Example 16
CID 135238514
US10858373, Example 21
CID 135251276
US10927128, Example 108
CID 135374672
US10927128, Example 107
CID 135374729
US10927128, Example 102
CID 135374728
(6S)-6-[[benzyl(pyridin-3-ylmethyl)amino]methyl]-3-ethyl-1,3-oxazinan-2-one
CID 44410308
(6S)-6-[[benzyl(pyridin-2-ylmethyl)amino]methyl]-3-ethyl-1,3-oxazinan-2-one
CID 44410309
(2,6-Dimethylmorpholin-4-yl)-[1-[(2-methyl-3-pyridinyl)methyl]piperidin-4-yl]methanone
CID 84592971
4-Phenyl-9-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)
CID 118746645
(2S)-1-morpholin-4-yl-2-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]propan-1-one
CID 164637608
Tert-butyl 4-((6-(trifluoromethyl)pyridin-3-yl)methyl)piperazine-1-carboxylate
CID 57897218

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-cyano-3-pyridinyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-cyano-3-pyridinyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (CID 135238474) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-cyano-3-pyridinyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-cyano-3-pyridinyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-cyano-3-pyridinyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate is N#Cc1ncccc1CN1CCOC2(CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)C1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-cyano-3-pyridinyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The InChIKey is LYEFIYQBQCLJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F6N4O3/c20-18(21,22)15(19(23,24)25)32-16(30)29-6-3-17(4-7-29)12-28(8-9-31-17)11-13-2-1-5-27-14(13)10-26/h1-2,5,15H,3-4,6-9,11-12H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-cyano-3-pyridinyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-cyano-3-pyridinyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate has a molecular weight of 466.38 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-cyano-3-pyridinyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 135238474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).