(4aS)-6-[4-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

C20H25F3N4O4 — CID 153259398

IUPAC(4aS)-6-[4-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESO=C1COC2CCN(C(=O)N3CCC(COc4ccc(C(F)(F)F)nc4)CC3)C[C@@H]2N1
InChIInChI=1S/C20H25F3N4O4/c21-20(22,23)17-2-1-14(9-24-17)30-11-13-3-6-26(7-4-13)19(29)27-8-5-16-15(10-27)25-18(28)12-31-16/h1-2,9,13,15-16H,3-8,10-12H2,(H,25,28)/t15-,16?/m0/s1
InChIKeyWUXPFQOGOIFETA-VYRBHSGPSA-N
MW442.44 g/mol
LogP1.90
Rot. Bonds3

About (4aS)-6-[4-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

(4aS)-6-[4-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (PubChem CID 153259398) has the molecular formula C20H25F3N4O4 and a molecular weight of 442.44 g/mol. Its IUPAC name is (4aS)-6-[4-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aS)-6-[4-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
PubChem CID153259398
Molecular FormulaC20H25F3N4O4
Molecular Weight442.44 g/mol
Exact Mass442.18
IUPAC Name(4aS)-6-[4-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESO=C1COC2CCN(C(=O)N3CCC(COc4ccc(C(F)(F)F)nc4)CC3)C[C@@H]2N1
InChIInChI=1S/C20H25F3N4O4/c21-20(22,23)17-2-1-14(9-24-17)30-11-13-3-6-26(7-4-13)19(29)27-8-5-16-15(10-27)25-18(28)12-31-16/h1-2,9,13,15-16H,3-8,10-12H2,(H,25,28)/t15-,16?/m0/s1
InChIKeyWUXPFQOGOIFETA-VYRBHSGPSA-N
XLogP1.90
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aS)-6-[4-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]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)-6-[4-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The IUPAC name of (4aS)-6-[4-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (CID 153259398) is (4aS)-6-[4-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]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)-6-[4-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The canonical SMILES for (4aS)-6-[4-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is O=C1COC2CCN(C(=O)N3CCC(COc4ccc(C(F)(F)F)nc4)CC3)C[C@@H]2N1.
What is the InChIKey of (4aS)-6-[4-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The InChIKey is WUXPFQOGOIFETA-VYRBHSGPSA-N. The full InChI is InChI=1S/C20H25F3N4O4/c21-20(22,23)17-2-1-14(9-24-17)30-11-13-3-6-26(7-4-13)19(29)27-8-5-16-15(10-27)25-18(28)12-31-16/h1-2,9,13,15-16H,3-8,10-12H2,(H,25,28)/t15-,16?/m0/s1.
What are the key properties of (4aS)-6-[4-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
(4aS)-6-[4-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one has a molecular weight of 442.44 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-6-[4-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is sourced from PubChem (CID 153259398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).