[(4aR,8aS)-3-methylidene-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-6-yl]-[4-[difluoro-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]methanone

C22H26F5N3O2 — CID 139517816

IUPAC[(4aR,8aS)-3-methylidene-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-6-yl]-[4-[difluoro-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]methanone
SMILESC=C1CO[C@H]2CCN(C(=O)N3CCC(C(F)(F)c4ccc(C(F)(F)F)cc4)CC3)C[C@H]2N1
InChIInChI=1S/C22H26F5N3O2/c1-14-13-32-19-8-11-30(12-18(19)28-14)20(31)29-9-6-16(7-10-29)21(23,24)15-2-4-17(5-3-15)22(25,26)27/h2-5,16,18-19,28H,1,6-13H2/t18-,19+/m1/s1
InChIKeySAQCDVZAPPEKCT-MOPGFXCFSA-N
MW459.46 g/mol
LogP4.21
Rot. Bonds2

About [(4aR,8aS)-3-methylidene-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-6-yl]-[4-[difluoro-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]methanone

[(4aR,8aS)-3-methylidene-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-6-yl]-[4-[difluoro-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]methanone (PubChem CID 139517816) has the molecular formula C22H26F5N3O2 and a molecular weight of 459.46 g/mol. Its IUPAC name is [(4aR,8aS)-3-methylidene-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-6-yl]-[4-[difluoro-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(4aR,8aS)-3-methylidene-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-6-yl]-[4-[difluoro-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]methanone
PubChem CID139517816
Molecular FormulaC22H26F5N3O2
Molecular Weight459.46 g/mol
Exact Mass459.19
IUPAC Name[(4aR,8aS)-3-methylidene-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-6-yl]-[4-[difluoro-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]methanone
SMILESC=C1CO[C@H]2CCN(C(=O)N3CCC(C(F)(F)c4ccc(C(F)(F)F)cc4)CC3)C[C@H]2N1
InChIInChI=1S/C22H26F5N3O2/c1-14-13-32-19-8-11-30(12-18(19)28-14)20(31)29-9-6-16(7-10-29)21(23,24)15-2-4-17(5-3-15)22(25,26)27/h2-5,16,18-19,28H,1,6-13H2/t18-,19+/m1/s1
InChIKeySAQCDVZAPPEKCT-MOPGFXCFSA-N
XLogP4.21
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4aR)-6-[4-[(4-chlorophenyl)-difluoromethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 139517758
(4aR,8aS)-6-[3-[4-(trifluoromethyl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 155757167
[(4aR)-3-methylidene-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-6-yl]-(4-ethylpiperidin-1-yl)methanone
CID 153403794
(4aR,8aS)-6-[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 155160531
(4aR,8aS)-6-[3-[[[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 155160816
(4aR)-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 174258262
(4aR,8aS)-6-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 146386924
(4aR,8aS)-6-[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 146386879
(4aS,8aR)-6-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one;molecular hydrogen
CID 153403725
(4aR,8aS)-6-[3-[[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]methyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 155160986
(4aR,8aS)-6-[4-[3-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenoxy]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 146386894
6-[6-[[2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 170784711

Frequently Asked Questions

What is the IUPAC name of [(4aR,8aS)-3-methylidene-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-6-yl]-[4-[difluoro-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]methanone?
The IUPAC name of [(4aR,8aS)-3-methylidene-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-6-yl]-[4-[difluoro-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]methanone (CID 139517816) is [(4aR,8aS)-3-methylidene-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-6-yl]-[4-[difluoro-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for [(4aR,8aS)-3-methylidene-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-6-yl]-[4-[difluoro-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]methanone?
The canonical SMILES for [(4aR,8aS)-3-methylidene-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-6-yl]-[4-[difluoro-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]methanone is C=C1CO[C@H]2CCN(C(=O)N3CCC(C(F)(F)c4ccc(C(F)(F)F)cc4)CC3)C[C@H]2N1.
What is the InChIKey of [(4aR,8aS)-3-methylidene-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-6-yl]-[4-[difluoro-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]methanone?
The InChIKey is SAQCDVZAPPEKCT-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H26F5N3O2/c1-14-13-32-19-8-11-30(12-18(19)28-14)20(31)29-9-6-16(7-10-29)21(23,24)15-2-4-17(5-3-15)22(25,26)27/h2-5,16,18-19,28H,1,6-13H2/t18-,19+/m1/s1.
What are the key properties of [(4aR,8aS)-3-methylidene-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-6-yl]-[4-[difluoro-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]methanone?
[(4aR,8aS)-3-methylidene-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-6-yl]-[4-[difluoro-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]methanone has a molecular weight of 459.46 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aS)-3-methylidene-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-6-yl]-[4-[difluoro-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 139517816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).