ethane;8-[3-methyl-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C16H22F3N3O2 — CID 144930258

IUPACethane;8-[3-methyl-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCC.Cc1cncc(C(F)(F)F)c1N1CCC2(CC1)CNC(=O)O2
InChIInChI=1S/C14H16F3N3O2.C2H6/c1-9-6-18-7-10(14(15,16)17)11(9)20-4-2-13(3-5-20)8-19-12(21)22-13;1-2/h6-7H,2-5,8H2,1H3,(H,19,21);1-2H3
InChIKeyPQNZZWOHGIZICA-UHFFFAOYSA-N
MW345.37 g/mol
LogP3.51
Rot. Bonds1

About ethane;8-[3-methyl-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

ethane;8-[3-methyl-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 144930258) has the molecular formula C16H22F3N3O2 and a molecular weight of 345.37 g/mol. Its IUPAC name is ethane;8-[3-methyl-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Nameethane;8-[3-methyl-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID144930258
Molecular FormulaC16H22F3N3O2
Molecular Weight345.37 g/mol
Exact Mass345.17
IUPAC Nameethane;8-[3-methyl-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCC.Cc1cncc(C(F)(F)F)c1N1CCC2(CC1)CNC(=O)O2
InChIInChI=1S/C14H16F3N3O2.C2H6/c1-9-6-18-7-10(14(15,16)17)11(9)20-4-2-13(3-5-20)8-19-12(21)22-13;1-2/h6-7H,2-5,8H2,1H3,(H,19,21);1-2H3
InChIKeyPQNZZWOHGIZICA-UHFFFAOYSA-N
XLogP3.51
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-Oxa-3,8-diazaspiro(4.5)decan-2-one, 8-(2-(4-pyridyl)ethyl)-, dihydrochloride
CID 212039
8-{[6-(Trifluoromethyl)-3-pyridinyl]methyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
CID 56904239
8-(3-Fluoropyridin-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 132410037
Tert-butyl 8-[3-(trifluoromethyl)pyridin-4-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 66701017
3-(2-Fluoro-4-pyridinyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 66784229
Tert-butyl 4-[[[3-methyl-2-(trifluoromethyl)-4-pyridinyl]amino]methyl]piperidine-1-carboxylate
CID 69830449
8-(3-Amino-5-fluoro-4-pyridinyl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 90212229
8-[3-Iodo-5-(trifluoromethyl)pyridin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 118395134
8-(3-Bromo-5-fluoro-4-pyridinyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 118408026
8-(3-Fluoro-5-methyl-4-pyridinyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 123803359
8-[3-Ethyl-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 124024817
tert-butyl N-[1-[2,2-difluoro-2-(3-fluoro-5-methylpyridin-2-yl)ethyl]piperidin-4-yl]carbamate
CID 129013215

Frequently Asked Questions

What is the IUPAC name of ethane;8-[3-methyl-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of ethane;8-[3-methyl-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 144930258) is ethane;8-[3-methyl-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for ethane;8-[3-methyl-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for ethane;8-[3-methyl-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is CC.Cc1cncc(C(F)(F)F)c1N1CCC2(CC1)CNC(=O)O2.
What is the InChIKey of ethane;8-[3-methyl-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is PQNZZWOHGIZICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O2.C2H6/c1-9-6-18-7-10(14(15,16)17)11(9)20-4-2-13(3-5-20)8-19-12(21)22-13;1-2/h6-7H,2-5,8H2,1H3,(H,19,21);1-2H3.
What are the key properties of ethane;8-[3-methyl-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
ethane;8-[3-methyl-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 345.37 g/mol, XLogP of 3.51, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;8-[3-methyl-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 144930258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).