(5R)-9-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one

C16H19F3N2O2 — CID 95718183

IUPAC(5R)-9-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one
SMILESO=C1CC[C@]2(CCCO2)CCN1Cc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C16H19F3N2O2/c17-16(18,19)13-3-2-12(10-20-13)11-21-8-7-15(5-1-9-23-15)6-4-14(21)22/h2-3,10H,1,4-9,11H2/t15-/m1/s1
InChIKeyXYKOUPNBMGYBPU-OAHLLOKOSA-N
MW328.33 g/mol
LogP3.16
Rot. Bonds2

About (5R)-9-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one

(5R)-9-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one (PubChem CID 95718183) has the molecular formula C16H19F3N2O2 and a molecular weight of 328.33 g/mol. Its IUPAC name is (5R)-9-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one.

Molecular Properties

Compound Name(5R)-9-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one
PubChem CID95718183
Molecular FormulaC16H19F3N2O2
Molecular Weight328.33 g/mol
Exact Mass328.14
IUPAC Name(5R)-9-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one
SMILESO=C1CC[C@]2(CCCO2)CCN1Cc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C16H19F3N2O2/c17-16(18,19)13-3-2-12(10-20-13)11-21-8-7-15(5-1-9-23-15)6-4-14(21)22/h2-3,10H,1,4-9,11H2/t15-/m1/s1
InChIKeyXYKOUPNBMGYBPU-OAHLLOKOSA-N
XLogP3.16
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 110203325
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CID 47026334
2-(2-Fluorophenyl)-1-[3-(hydroxymethyl)-4-(pyridin-2-YL)pyrrolidin-1-YL]ethan-1-one
CID 110203324
2-(3-Fluorophenyl)-1-[3-(hydroxymethyl)-4-(pyridin-2-YL)pyrrolidin-1-YL]ethan-1-one
CID 110203388
[(3S,4S)-3-(cyclopropylmethoxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-(2-fluorophenyl)methanone
CID 124051426
2-Pyridin-2-yl-1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone
CID 134803831
2-(Cyclohex-1-EN-1-YL)-1-[3-(hydroxymethyl)-4-(pyridin-2-YL)pyrrolidin-1-YL]ethan-1-one
CID 110203314
1-[(3S,4S)-3-(hydroxymethyl)-4-(2-pyridyl)tetrahydro-1H-pyrrol-1-yl]-4-phenyl-1-butanone
CID 110203326
2-(Cyclohex-1-EN-1-YL)-1-[3-(methoxymethyl)-4-(pyridin-2-YL)pyrrolidin-1-YL]ethan-1-one
CID 124051554
1-[3-(Methoxymethyl)-4-(pyridin-2-YL)pyrrolidin-1-YL]-3-methylbutan-1-one
CID 124078036
1-[3-(Methoxymethyl)-4-(pyridin-2-YL)pyrrolidin-1-YL]-3-phenylpropan-1-one
CID 124078042
8-{[6-(Trifluoromethyl)-3-pyridinyl]methyl}-1-oxa-8-azaspiro[4.6]undecan-9-one
CID 56894185

Frequently Asked Questions

What is the IUPAC name of (5R)-9-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one?
The IUPAC name of (5R)-9-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one (CID 95718183) is (5R)-9-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one.
What is the SMILES notation for (5R)-9-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one?
The canonical SMILES for (5R)-9-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one is O=C1CC[C@]2(CCCO2)CCN1Cc1ccc(C(F)(F)F)nc1.
What is the InChIKey of (5R)-9-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one?
The InChIKey is XYKOUPNBMGYBPU-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H19F3N2O2/c17-16(18,19)13-3-2-12(10-20-13)11-21-8-7-15(5-1-9-23-15)6-4-14(21)22/h2-3,10H,1,4-9,11H2/t15-/m1/s1.
What are the key properties of (5R)-9-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one?
(5R)-9-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one has a molecular weight of 328.33 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-9-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one is sourced from PubChem (CID 95718183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).