(4aR,8aS)-6-[4-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

C19H24F3N5O3 — CID 174316910

IUPAC(4aR,8aS)-6-[4-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)N3CCC(Cc4cnc(C(F)(F)F)nc4)CC3)C[C@H]2N1
InChIInChI=1S/C19H24F3N5O3/c20-19(21,22)17-23-8-13(9-24-17)7-12-1-4-26(5-2-12)18(29)27-6-3-15-14(10-27)25-16(28)11-30-15/h8-9,12,14-15H,1-7,10-11H2,(H,25,28)/t14-,15+/m1/s1
InChIKeyFPWOXCPUWRORKR-CABCVRRESA-N
MW427.43 g/mol
LogP1.46
Rot. Bonds2

About (4aR,8aS)-6-[4-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

(4aR,8aS)-6-[4-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (PubChem CID 174316910) has the molecular formula C19H24F3N5O3 and a molecular weight of 427.43 g/mol. Its IUPAC name is (4aR,8aS)-6-[4-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,8aS)-6-[4-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
PubChem CID174316910
Molecular FormulaC19H24F3N5O3
Molecular Weight427.43 g/mol
Exact Mass427.18
IUPAC Name(4aR,8aS)-6-[4-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)N3CCC(Cc4cnc(C(F)(F)F)nc4)CC3)C[C@H]2N1
InChIInChI=1S/C19H24F3N5O3/c20-19(21,22)17-23-8-13(9-24-17)7-12-1-4-26(5-2-12)18(29)27-6-3-15-14(10-27)25-16(28)11-30-15/h8-9,12,14-15H,1-7,10-11H2,(H,25,28)/t14-,15+/m1/s1
InChIKeyFPWOXCPUWRORKR-CABCVRRESA-N
XLogP1.46
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aR,8aS)-6-[4-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[[2-(Trifluoromethyl)pyrimidin-5-yl]methyl]piperidine-1-carbonyl]-8-oxa-2,5-diazaspiro[3.5]nonan-6-one
CID 169691703
(4aR,8aS)-6-[6-[difluoro-[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 170784709
(4aS,8aR)-6-[6-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 170784756
(4aR,8aS)-6-[6-[[2-[1-(trifluoromethyl)cyclopropyl]pyrimidin-5-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 170784805
(4aR,8aS)-6-[6-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 170784842
(4aR,8aS)-6-[6-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 170784866
(4aR,8aS)-6-[6-[difluoro-[5-(trifluoromethyl)pyrimidin-2-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 170784940
N'-[5-[[2-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]pyrimidin-2-yl]-2,2-difluoropropanimidamide
CID 170785006
6-[6-[[5-(Trifluoromethyl)pyrimidin-2-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 170785061
(4aR,8aS)-6-[6-[[5-[1-(trifluoromethyl)cyclopropyl]pyrimidin-2-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 170785078
(4aR,8aS)-6-[6-[[2-[(E)-1-amino-3,3,3-trifluoroprop-1-en-2-yl]pyrimidin-5-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 170785100
(4aR,8aS)-6-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 174316908

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-[4-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,8aS)-6-[4-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (CID 174316910) is (4aR,8aS)-6-[4-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,8aS)-6-[4-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,8aS)-6-[4-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is O=C1CO[C@H]2CCN(C(=O)N3CCC(Cc4cnc(C(F)(F)F)nc4)CC3)C[C@H]2N1.
What is the InChIKey of (4aR,8aS)-6-[4-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The InChIKey is FPWOXCPUWRORKR-CABCVRRESA-N. The full InChI is InChI=1S/C19H24F3N5O3/c20-19(21,22)17-23-8-13(9-24-17)7-12-1-4-26(5-2-12)18(29)27-6-3-15-14(10-27)25-16(28)11-30-15/h8-9,12,14-15H,1-7,10-11H2,(H,25,28)/t14-,15+/m1/s1.
What are the key properties of (4aR,8aS)-6-[4-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
(4aR,8aS)-6-[4-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one has a molecular weight of 427.43 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-[4-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is sourced from PubChem (CID 174316910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).