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

C21H25ClF3N3O4 — CID 146380907

IUPAC(4aR,8aS)-6-[4-[[2-chloro-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)cc4Cl)CC3)C[C@H]2N1
InChIInChI=1S/C21H25ClF3N3O4/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
InChIKeyZSKMPKQKBAIEHM-AEFFLSMTSA-N
MW475.90 g/mol
LogP3.16
Rot. Bonds3

About (4aR,8aS)-6-[4-[[2-chloro-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-chloro-4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (PubChem CID 146380907) has the molecular formula C21H25ClF3N3O4 and a molecular weight of 475.90 g/mol. Its IUPAC name is (4aR,8aS)-6-[4-[[2-chloro-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-chloro-4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
PubChem CID146380907
Molecular FormulaC21H25ClF3N3O4
Molecular Weight475.90 g/mol
Exact Mass475.15
IUPAC Name(4aR,8aS)-6-[4-[[2-chloro-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)cc4Cl)CC3)C[C@H]2N1
InChIInChI=1S/C21H25ClF3N3O4/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
InChIKeyZSKMPKQKBAIEHM-AEFFLSMTSA-N
XLogP3.16
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.90
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aR,8aS)-6-[4-[[2-chloro-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

US11802133, Example 79
CID 155142021
US11802133, Example 12
CID 146380590
US11802133, Example 46
CID 146380772
US11802133, Example 44
CID 146380785
US11802133, Example 52
CID 146380822
US11802133, Example 40
CID 146380853
US11802133, Example 74
CID 146386795
US11802133, Example 122
CID 146386802
US11802133, Example 213
CID 146386818
US11802133, Example 62
CID 146386879
US11802133, Example 61
CID 146386883
US11802133, Example 204
CID 146386893

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-[4-[[2-chloro-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-chloro-4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (CID 146380907) is (4aR,8aS)-6-[4-[[2-chloro-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-chloro-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-chloro-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)cc4Cl)CC3)C[C@H]2N1.
What is the InChIKey of (4aR,8aS)-6-[4-[[2-chloro-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 ZSKMPKQKBAIEHM-AEFFLSMTSA-N. The full InChI is InChI=1S/C21H25ClF3N3O4/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-chloro-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-chloro-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 475.90 g/mol, XLogP of 3.16, 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-chloro-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 146380907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).