(4aS,8aR)-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

C19H24F3N5O3 — CID 174317642

IUPAC(4aS,8aR)-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
SMILESO=C1CO[C@@H]2CCN(C(=O)N3CCC(Cc4ncc(C(F)(F)F)cn4)CC3)C[C@@H]2N1
InChIInChI=1S/C19H24F3N5O3/c20-19(21,22)13-8-23-16(24-9-13)7-12-1-4-26(5-2-12)18(29)27-6-3-15-14(10-27)25-17(28)11-30-15/h8-9,12,14-15H,1-7,10-11H2,(H,25,28)/t14-,15+/m0/s1
InChIKeyUGFLWDARMJJWNR-LSDHHAIUSA-N
MW427.43 g/mol
LogP1.46
Rot. Bonds2

About (4aS,8aR)-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

(4aS,8aR)-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 (PubChem CID 174317642) has the molecular formula C19H24F3N5O3 and a molecular weight of 427.43 g/mol. Its IUPAC name is (4aS,8aR)-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.

Molecular Properties

Compound Name(4aS,8aR)-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
PubChem CID174317642
Molecular FormulaC19H24F3N5O3
Molecular Weight427.43 g/mol
Exact Mass427.18
IUPAC Name(4aS,8aR)-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
SMILESO=C1CO[C@@H]2CCN(C(=O)N3CCC(Cc4ncc(C(F)(F)F)cn4)CC3)C[C@@H]2N1
InChIInChI=1S/C19H24F3N5O3/c20-19(21,22)13-8-23-16(24-9-13)7-12-1-4-26(5-2-12)18(29)27-6-3-15-14(10-27)25-17(28)11-30-15/h8-9,12,14-15H,1-7,10-11H2,(H,25,28)/t14-,15+/m0/s1
InChIKeyUGFLWDARMJJWNR-LSDHHAIUSA-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 (4aS,8aR)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-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?
The IUPAC name of (4aS,8aR)-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 174317642) is (4aS,8aR)-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.
What is the SMILES notation for (4aS,8aR)-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?
The canonical SMILES for (4aS,8aR)-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 is O=C1CO[C@@H]2CCN(C(=O)N3CCC(Cc4ncc(C(F)(F)F)cn4)CC3)C[C@@H]2N1.
What is the InChIKey of (4aS,8aR)-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?
The InChIKey is UGFLWDARMJJWNR-LSDHHAIUSA-N. The full InChI is InChI=1S/C19H24F3N5O3/c20-19(21,22)13-8-23-16(24-9-13)7-12-1-4-26(5-2-12)18(29)27-6-3-15-14(10-27)25-17(28)11-30-15/h8-9,12,14-15H,1-7,10-11H2,(H,25,28)/t14-,15+/m0/s1.
What are the key properties of (4aS,8aR)-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?
(4aS,8aR)-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 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 (4aS,8aR)-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 is sourced from PubChem (CID 174317642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).