1-oxa-9-azaspiro[4.6]undecan-9-yl-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone

C14H18F3N3O2 — CID 74251216

IUPAC1-oxa-9-azaspiro[4.6]undecan-9-yl-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
SMILESO=C(c1cc(C(F)(F)F)[nH]n1)N1CCCC2(CCCO2)CC1
InChIInChI=1S/C14H18F3N3O2/c15-14(16,17)11-9-10(18-19-11)12(21)20-6-1-3-13(5-7-20)4-2-8-22-13/h9H,1-8H2,(H,18,19)
InChIKeyURASEKYKRJILLI-UHFFFAOYSA-N
MW317.31 g/mol
LogP2.60
Rot. Bonds1

About 1-oxa-9-azaspiro[4.6]undecan-9-yl-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone

1-oxa-9-azaspiro[4.6]undecan-9-yl-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone (PubChem CID 74251216) has the molecular formula C14H18F3N3O2 and a molecular weight of 317.31 g/mol. Its IUPAC name is 1-oxa-9-azaspiro[4.6]undecan-9-yl-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone.

Molecular Properties

Compound Name1-oxa-9-azaspiro[4.6]undecan-9-yl-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
PubChem CID74251216
Molecular FormulaC14H18F3N3O2
Molecular Weight317.31 g/mol
Exact Mass317.14
IUPAC Name1-oxa-9-azaspiro[4.6]undecan-9-yl-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
SMILESO=C(c1cc(C(F)(F)F)[nH]n1)N1CCCC2(CCCO2)CC1
InChIInChI=1S/C14H18F3N3O2/c15-14(16,17)11-9-10(18-19-11)12(21)20-6-1-3-13(5-7-20)4-2-8-22-13/h9H,1-8H2,(H,18,19)
InChIKeyURASEKYKRJILLI-UHFFFAOYSA-N
XLogP2.60
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(4R)-4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
CID 124966240
[3-(hydroxymethyl)-3-propylpiperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
CID 70743043
(5-tert-butyl-1H-pyrazol-3-yl)-piperidin-1-ylmethanone
CID 110848778
[(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
CID 56867363
3-methyl-9-(5-methyl-1H-pyrazole-3-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 56907295
(6-methyl-2-pyridinyl)-(1-oxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 56880944
(5-tert-butyl-1H-pyrazol-3-yl)-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]methanone
CID 110109059
[4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
CID 156603570
1-(5-tert-butyl-1H-pyrazole-3-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
CID 119251846
10-amino-8,8-dimethyl-4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-1-oxa-4-azaspiro[5.5]undec-10-en-9-one
CID 166945698
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
CID 19514902
[(3S)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
CID 126442602

Frequently Asked Questions

What is the IUPAC name of 1-oxa-9-azaspiro[4.6]undecan-9-yl-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The IUPAC name of 1-oxa-9-azaspiro[4.6]undecan-9-yl-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone (CID 74251216) is 1-oxa-9-azaspiro[4.6]undecan-9-yl-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone.
What is the SMILES notation for 1-oxa-9-azaspiro[4.6]undecan-9-yl-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The canonical SMILES for 1-oxa-9-azaspiro[4.6]undecan-9-yl-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone is O=C(c1cc(C(F)(F)F)[nH]n1)N1CCCC2(CCCO2)CC1.
What is the InChIKey of 1-oxa-9-azaspiro[4.6]undecan-9-yl-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The InChIKey is URASEKYKRJILLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O2/c15-14(16,17)11-9-10(18-19-11)12(21)20-6-1-3-13(5-7-20)4-2-8-22-13/h9H,1-8H2,(H,18,19).
What are the key properties of 1-oxa-9-azaspiro[4.6]undecan-9-yl-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
1-oxa-9-azaspiro[4.6]undecan-9-yl-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone has a molecular weight of 317.31 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxa-9-azaspiro[4.6]undecan-9-yl-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone is sourced from PubChem (CID 74251216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).