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

C21H25ClF3N3O5 — CID 146380772

IUPAC(4aR,8aS)-6-[4-[[2-chloro-4-(trifluoromethoxy)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(OC(F)(F)F)cc4Cl)CC3)C[C@H]2N1
InChIInChI=1S/C21H25ClF3N3O5/c22-15-9-14(33-21(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
InChIKeyGKMNGPCOSJGAJF-AEFFLSMTSA-N
MW491.89 g/mol
LogP3.04
Rot. Bonds4

About (4aR,8aS)-6-[4-[[2-chloro-4-(trifluoromethoxy)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-chloro-4-(trifluoromethoxy)phenoxy]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (PubChem CID 146380772) has the molecular formula C21H25ClF3N3O5 and a molecular weight of 491.89 g/mol. Its IUPAC name is (4aR,8aS)-6-[4-[[2-chloro-4-(trifluoromethoxy)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-chloro-4-(trifluoromethoxy)phenoxy]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
PubChem CID146380772
Molecular FormulaC21H25ClF3N3O5
Molecular Weight491.89 g/mol
Exact Mass491.14
IUPAC Name(4aR,8aS)-6-[4-[[2-chloro-4-(trifluoromethoxy)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(OC(F)(F)F)cc4Cl)CC3)C[C@H]2N1
InChIInChI=1S/C21H25ClF3N3O5/c22-15-9-14(33-21(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
InChIKeyGKMNGPCOSJGAJF-AEFFLSMTSA-N
XLogP3.04
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.89
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aR,8aS)-6-[4-[[2-chloro-4-(trifluoromethoxy)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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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-[4-[[2-chloro-4-(trifluoromethoxy)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-chloro-4-(trifluoromethoxy)phenoxy]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (CID 146380772) is (4aR,8aS)-6-[4-[[2-chloro-4-(trifluoromethoxy)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-chloro-4-(trifluoromethoxy)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-chloro-4-(trifluoromethoxy)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(OC(F)(F)F)cc4Cl)CC3)C[C@H]2N1.
What is the InChIKey of (4aR,8aS)-6-[4-[[2-chloro-4-(trifluoromethoxy)phenoxy]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The InChIKey is GKMNGPCOSJGAJF-AEFFLSMTSA-N. The full InChI is InChI=1S/C21H25ClF3N3O5/c22-15-9-14(33-21(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-chloro-4-(trifluoromethoxy)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-chloro-4-(trifluoromethoxy)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 491.89 g/mol, XLogP of 3.04, 4 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-chloro-4-(trifluoromethoxy)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 146380772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).