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

C21H25F4N3O4 — CID 146380822

IUPAC(4aR,8aS)-6-[4-[[2-fluoro-4-(trifluoromethyl)phenoxy]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(COc4ccc(C(F)(F)F)cc4F)CC3)C[C@H]2N1
InChIInChI=1S/C21H25F4N3O4/c22-15-9-14(21(23,24)25)1-2-17(15)31-11-13-3-6-27(7-4-13)20(30)28-8-5-18-16(10-28)26-19(29)12-32-18/h1-2,9,13,16,18H,3-8,10-12H2,(H,26,29)/t16-,18+/m1/s1
InChIKeyVOQRZFFURXUHLC-AEFFLSMTSA-N
MW459.44 g/mol
LogP2.64
Rot. Bonds3

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

(4aR,8aS)-6-[4-[[2-fluoro-4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (PubChem CID 146380822) has the molecular formula C21H25F4N3O4 and a molecular weight of 459.44 g/mol. Its IUPAC name is (4aR,8aS)-6-[4-[[2-fluoro-4-(trifluoromethyl)phenoxy]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-fluoro-4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
PubChem CID146380822
Molecular FormulaC21H25F4N3O4
Molecular Weight459.44 g/mol
Exact Mass459.18
IUPAC Name(4aR,8aS)-6-[4-[[2-fluoro-4-(trifluoromethyl)phenoxy]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(COc4ccc(C(F)(F)F)cc4F)CC3)C[C@H]2N1
InChIInChI=1S/C21H25F4N3O4/c22-15-9-14(21(23,24)25)1-2-17(15)31-11-13-3-6-27(7-4-13)20(30)28-8-5-18-16(10-28)26-19(29)12-32-18/h1-2,9,13,16,18H,3-8,10-12H2,(H,26,29)/t16-,18+/m1/s1
InChIKeyVOQRZFFURXUHLC-AEFFLSMTSA-N
XLogP2.64
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.44
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aR,8aS)-6-[4-[[2-fluoro-4-(trifluoromethyl)phenoxy]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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Related Compounds

CID 146380907
CID 146380907
(4aR,8aS)-6-[3-[4-[2-(trifluoromethoxy)phenyl]phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 156247559
US11802133, Example 12
CID 146380590
US11802133, Example 252
CID 146380625
US11802133, Example 77
CID 146380743
US11802133, Example 44
CID 146380785
US11802133, Example 216
CID 146380809
US11802133, Example 40
CID 146380853
US11802133, Example 74
CID 146386795
US11802133, Example 123
CID 146386801
US11802133, Example 122
CID 146386802
US11802133, Example 283
CID 146386828

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-[4-[[2-fluoro-4-(trifluoromethyl)phenoxy]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-fluoro-4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (CID 146380822) is (4aR,8aS)-6-[4-[[2-fluoro-4-(trifluoromethyl)phenoxy]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-fluoro-4-(trifluoromethyl)phenoxy]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-fluoro-4-(trifluoromethyl)phenoxy]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(COc4ccc(C(F)(F)F)cc4F)CC3)C[C@H]2N1.
What is the InChIKey of (4aR,8aS)-6-[4-[[2-fluoro-4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The InChIKey is VOQRZFFURXUHLC-AEFFLSMTSA-N. The full InChI is InChI=1S/C21H25F4N3O4/c22-15-9-14(21(23,24)25)1-2-17(15)31-11-13-3-6-27(7-4-13)20(30)28-8-5-18-16(10-28)26-19(29)12-32-18/h1-2,9,13,16,18H,3-8,10-12H2,(H,26,29)/t16-,18+/m1/s1.
What are the key properties of (4aR,8aS)-6-[4-[[2-fluoro-4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
(4aR,8aS)-6-[4-[[2-fluoro-4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one has a molecular weight of 459.44 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-[4-[[2-fluoro-4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is sourced from PubChem (CID 146380822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).