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

C20H23ClF3N3O4 — CID 146380853

IUPAC(4aR,8aS)-6-[4-[2-chloro-4-(trifluoromethyl)phenoxy]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(Oc4ccc(C(F)(F)F)cc4Cl)CC3)C[C@H]2N1
InChIInChI=1S/C20H23ClF3N3O4/c21-14-9-12(20(22,23)24)1-2-16(14)31-13-3-6-26(7-4-13)19(29)27-8-5-17-15(10-27)25-18(28)11-30-17/h1-2,9,13,15,17H,3-8,10-11H2,(H,25,28)/t15-,17+/m1/s1
InChIKeyIVLWQNZSCVMXDA-WBVHZDCISA-N
MW461.87 g/mol
LogP2.91
Rot. Bonds2

About (4aR,8aS)-6-[4-[2-chloro-4-(trifluoromethyl)phenoxy]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]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (PubChem CID 146380853) has the molecular formula C20H23ClF3N3O4 and a molecular weight of 461.87 g/mol. Its IUPAC name is (4aR,8aS)-6-[4-[2-chloro-4-(trifluoromethyl)phenoxy]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]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
PubChem CID146380853
Molecular FormulaC20H23ClF3N3O4
Molecular Weight461.87 g/mol
Exact Mass461.13
IUPAC Name(4aR,8aS)-6-[4-[2-chloro-4-(trifluoromethyl)phenoxy]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(Oc4ccc(C(F)(F)F)cc4Cl)CC3)C[C@H]2N1
InChIInChI=1S/C20H23ClF3N3O4/c21-14-9-12(20(22,23)24)1-2-16(14)31-13-3-6-26(7-4-13)19(29)27-8-5-17-15(10-27)25-18(28)11-30-17/h1-2,9,13,15,17H,3-8,10-11H2,(H,25,28)/t15-,17+/m1/s1
InChIKeyIVLWQNZSCVMXDA-WBVHZDCISA-N
XLogP2.91
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.87
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aR,8aS)-6-[4-[2-chloro-4-(trifluoromethyl)phenoxy]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
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 74
CID 146386795
US11802133, Example 122
CID 146386802
US11802133, Example 213
CID 146386818
US11802133, Example 62
CID 146386879
US11802133, Example 204
CID 146386893
US11802133, Example 109
CID 146386920

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-[4-[2-chloro-4-(trifluoromethyl)phenoxy]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]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (CID 146380853) is (4aR,8aS)-6-[4-[2-chloro-4-(trifluoromethyl)phenoxy]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]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]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(Oc4ccc(C(F)(F)F)cc4Cl)CC3)C[C@H]2N1.
What is the InChIKey of (4aR,8aS)-6-[4-[2-chloro-4-(trifluoromethyl)phenoxy]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The InChIKey is IVLWQNZSCVMXDA-WBVHZDCISA-N. The full InChI is InChI=1S/C20H23ClF3N3O4/c21-14-9-12(20(22,23)24)1-2-16(14)31-13-3-6-26(7-4-13)19(29)27-8-5-17-15(10-27)25-18(28)11-30-17/h1-2,9,13,15,17H,3-8,10-11H2,(H,25,28)/t15-,17+/m1/s1.
What are the key properties of (4aR,8aS)-6-[4-[2-chloro-4-(trifluoromethyl)phenoxy]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]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one has a molecular weight of 461.87 g/mol, XLogP of 2.91, 2 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]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is sourced from PubChem (CID 146380853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).