(4S)-4-[3-oxo-3-[6-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]propyl]oxolan-2-one

C19H22F3N3O3 — CID 165062327

IUPAC(4S)-4-[3-oxo-3-[6-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]propyl]oxolan-2-one
SMILESO=C1C[C@H](CCC(=O)N2CC3(CC(Cc4cnc(C(F)(F)F)nc4)C3)C2)CO1
InChIInChI=1S/C19H22F3N3O3/c20-19(21,22)17-23-7-14(8-24-17)3-13-5-18(6-13)10-25(11-18)15(26)2-1-12-4-16(27)28-9-12/h7-8,12-13H,1-6,9-11H2/t12-/m0/s1
InChIKeyRKEDXSLKVRITSI-LBPRGKRZSA-N
MW397.40 g/mol
LogP2.62
Rot. Bonds5

About (4S)-4-[3-oxo-3-[6-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]propyl]oxolan-2-one

(4S)-4-[3-oxo-3-[6-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]propyl]oxolan-2-one (PubChem CID 165062327) has the molecular formula C19H22F3N3O3 and a molecular weight of 397.40 g/mol. Its IUPAC name is (4S)-4-[3-oxo-3-[6-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]propyl]oxolan-2-one.

Molecular Properties

Compound Name(4S)-4-[3-oxo-3-[6-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]propyl]oxolan-2-one
PubChem CID165062327
Molecular FormulaC19H22F3N3O3
Molecular Weight397.40 g/mol
Exact Mass397.16
IUPAC Name(4S)-4-[3-oxo-3-[6-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]propyl]oxolan-2-one
SMILESO=C1C[C@H](CCC(=O)N2CC3(CC(Cc4cnc(C(F)(F)F)nc4)C3)C2)CO1
InChIInChI=1S/C19H22F3N3O3/c20-19(21,22)17-23-7-14(8-24-17)3-13-5-18(6-13)10-25(11-18)15(26)2-1-12-4-16(27)28-9-12/h7-8,12-13H,1-6,9-11H2/t12-/m0/s1
InChIKeyRKEDXSLKVRITSI-LBPRGKRZSA-N
XLogP2.62
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4S)-4-[3-oxo-3-[6-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]propyl]oxolan-2-one with MolForge

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Related Compounds

(4S)-4-[3-oxo-3-[6-[[3-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]propyl]oxolan-2-one
CID 165035056
(4R)-4-[3-oxo-3-[6-[[3-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]propyl]-1,3-oxazolidin-2-one
CID 162745930
(4S)-4-[3-oxo-3-[3-[4-[3-(trifluoromethyl)cyclobutyl]phenyl]azetidin-1-yl]propyl]oxolan-2-one
CID 164953510
(4R)-4-[3-[6-[(4-methylsulfonylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-3-oxopropyl]-1,3-oxazolidin-2-one
CID 162746090
(4S)-4-[3-oxo-3-[3-[5-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-1,2,4-oxadiazol-3-yl]azetidin-1-yl]propyl]oxolan-2-one
CID 165090445
6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid
CID 174206895
(4S)-4-[3-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-3-oxopropyl]oxolan-2-one
CID 165010120
6-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylic acid
CID 176895601
[6-[[4-(methylsulfonimidoyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 170774053
(4S)-4-[3-[3-[5-(2-chloro-4-methylsulfonylphenyl)pyrazin-2-yl]azetidin-1-yl]-3-oxopropyl]oxolan-2-one
CID 165049352
[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 171533201
[6-[(4-methylsulfinylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 166084058

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[3-oxo-3-[6-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]propyl]oxolan-2-one?
The IUPAC name of (4S)-4-[3-oxo-3-[6-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]propyl]oxolan-2-one (CID 165062327) is (4S)-4-[3-oxo-3-[6-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]propyl]oxolan-2-one.
What is the SMILES notation for (4S)-4-[3-oxo-3-[6-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]propyl]oxolan-2-one?
The canonical SMILES for (4S)-4-[3-oxo-3-[6-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]propyl]oxolan-2-one is O=C1C[C@H](CCC(=O)N2CC3(CC(Cc4cnc(C(F)(F)F)nc4)C3)C2)CO1.
What is the InChIKey of (4S)-4-[3-oxo-3-[6-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]propyl]oxolan-2-one?
The InChIKey is RKEDXSLKVRITSI-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H22F3N3O3/c20-19(21,22)17-23-7-14(8-24-17)3-13-5-18(6-13)10-25(11-18)15(26)2-1-12-4-16(27)28-9-12/h7-8,12-13H,1-6,9-11H2/t12-/m0/s1.
What are the key properties of (4S)-4-[3-oxo-3-[6-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]propyl]oxolan-2-one?
(4S)-4-[3-oxo-3-[6-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]propyl]oxolan-2-one has a molecular weight of 397.40 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[3-oxo-3-[6-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]propyl]oxolan-2-one is sourced from PubChem (CID 165062327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).