2-oxa-6-azaspiro[3.3]heptan-6-yl-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyrimidin-5-yl]methanone

C19H18F3N3O3 — CID 163769932

IUPAC2-oxa-6-azaspiro[3.3]heptan-6-yl-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyrimidin-5-yl]methanone
SMILESO=C(c1cnc(CCc2cccc(OC(F)(F)F)c2)nc1)N1CC2(COC2)C1
InChIInChI=1S/C19H18F3N3O3/c20-19(21,22)28-15-3-1-2-13(6-15)4-5-16-23-7-14(8-24-16)17(26)25-9-18(10-25)11-27-12-18/h1-3,6-8H,4-5,9-12H2
InChIKeyMFNYSBBSMMBEJL-UHFFFAOYSA-N
MW393.37 g/mol
LogP2.63
Rot. Bonds5

About 2-oxa-6-azaspiro[3.3]heptan-6-yl-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyrimidin-5-yl]methanone

2-oxa-6-azaspiro[3.3]heptan-6-yl-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyrimidin-5-yl]methanone (PubChem CID 163769932) has the molecular formula C19H18F3N3O3 and a molecular weight of 393.37 g/mol. Its IUPAC name is 2-oxa-6-azaspiro[3.3]heptan-6-yl-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name2-oxa-6-azaspiro[3.3]heptan-6-yl-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyrimidin-5-yl]methanone
PubChem CID163769932
Molecular FormulaC19H18F3N3O3
Molecular Weight393.37 g/mol
Exact Mass393.13
IUPAC Name2-oxa-6-azaspiro[3.3]heptan-6-yl-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyrimidin-5-yl]methanone
SMILESO=C(c1cnc(CCc2cccc(OC(F)(F)F)c2)nc1)N1CC2(COC2)C1
InChIInChI=1S/C19H18F3N3O3/c20-19(21,22)28-15-3-1-2-13(6-15)4-5-16-23-7-14(8-24-16)17(26)25-9-18(10-25)11-27-12-18/h1-3,6-8H,4-5,9-12H2
InChIKeyMFNYSBBSMMBEJL-UHFFFAOYSA-N
XLogP2.63
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-oxa-1-azaspiro[3.3]heptan-1-yl-[2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]methanone
CID 152512357
6-oxa-1-azaspiro[3.3]heptan-1-yl-[6-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyridazin-3-yl]methanone
CID 163930553
1,5-bis[3-(trifluoromethoxy)phenyl]pentan-3-one
CID 150145529
2-[3-(trifluoromethoxy)phenyl]acetohydrazide
CID 142471729
3-[3-(trifluoromethoxy)phenyl]propanoyl chloride
CID 22011082
CID 88874654
CID 88874654
(3-hydroxy-3-methylcyclobutyl)-[(6S)-6-[[3-(trifluoromethoxy)phenyl]methyl]-2-azaspiro[3.4]octan-2-yl]methanone
CID 164710438
1-cyclopropyl-3-[3-(trifluoromethoxy)phenyl]propan-1-one
CID 64503594
(3aR,6aR)-5-[3-(trifluoromethoxy)benzoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 138806940
9-[[3-(trifluoromethoxy)phenyl]methyl]-2-(3,3,3-trifluoropropyl)-6-oxa-2,9-diazaspiro[3.6]decan-8-one
CID 134805763
2-[[3-(trifluoromethoxy)phenyl]methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
CID 139599692
3-[3-(trifluoromethoxy)phenyl]propan-1-ol
CID 53434391

Frequently Asked Questions

What is the IUPAC name of 2-oxa-6-azaspiro[3.3]heptan-6-yl-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyrimidin-5-yl]methanone?
The IUPAC name of 2-oxa-6-azaspiro[3.3]heptan-6-yl-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyrimidin-5-yl]methanone (CID 163769932) is 2-oxa-6-azaspiro[3.3]heptan-6-yl-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyrimidin-5-yl]methanone.
What is the SMILES notation for 2-oxa-6-azaspiro[3.3]heptan-6-yl-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyrimidin-5-yl]methanone?
The canonical SMILES for 2-oxa-6-azaspiro[3.3]heptan-6-yl-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyrimidin-5-yl]methanone is O=C(c1cnc(CCc2cccc(OC(F)(F)F)c2)nc1)N1CC2(COC2)C1.
What is the InChIKey of 2-oxa-6-azaspiro[3.3]heptan-6-yl-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyrimidin-5-yl]methanone?
The InChIKey is MFNYSBBSMMBEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O3/c20-19(21,22)28-15-3-1-2-13(6-15)4-5-16-23-7-14(8-24-16)17(26)25-9-18(10-25)11-27-12-18/h1-3,6-8H,4-5,9-12H2.
What are the key properties of 2-oxa-6-azaspiro[3.3]heptan-6-yl-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyrimidin-5-yl]methanone?
2-oxa-6-azaspiro[3.3]heptan-6-yl-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyrimidin-5-yl]methanone has a molecular weight of 393.37 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxa-6-azaspiro[3.3]heptan-6-yl-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyrimidin-5-yl]methanone is sourced from PubChem (CID 163769932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).