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

C21H25ClF3N3O3 — CID 146386979

IUPAC(4aR,8aS)-6-[4-[[2-chloro-4-(trifluoromethyl)phenyl]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(Cc4ccc(C(F)(F)F)cc4Cl)CC3)C[C@H]2N1
InChIInChI=1S/C21H25ClF3N3O3/c22-16-10-15(21(23,24)25)2-1-14(16)9-13-3-6-27(7-4-13)20(30)28-8-5-18-17(11-28)26-19(29)12-31-18/h1-2,10,13,17-18H,3-9,11-12H2,(H,26,29)/t17-,18+/m1/s1
InChIKeyHEBHECMWVIFZQC-MSOLQXFVSA-N
MW459.90 g/mol
LogP3.32
Rot. Bonds2

About (4aR,8aS)-6-[4-[[2-chloro-4-(trifluoromethyl)phenyl]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)phenyl]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (PubChem CID 146386979) has the molecular formula C21H25ClF3N3O3 and a molecular weight of 459.90 g/mol. Its IUPAC name is (4aR,8aS)-6-[4-[[2-chloro-4-(trifluoromethyl)phenyl]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)phenyl]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
PubChem CID146386979
Molecular FormulaC21H25ClF3N3O3
Molecular Weight459.90 g/mol
Exact Mass459.15
IUPAC Name(4aR,8aS)-6-[4-[[2-chloro-4-(trifluoromethyl)phenyl]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(Cc4ccc(C(F)(F)F)cc4Cl)CC3)C[C@H]2N1
InChIInChI=1S/C21H25ClF3N3O3/c22-16-10-15(21(23,24)25)2-1-14(16)9-13-3-6-27(7-4-13)20(30)28-8-5-18-17(11-28)26-19(29)12-31-18/h1-2,10,13,17-18H,3-9,11-12H2,(H,26,29)/t17-,18+/m1/s1
InChIKeyHEBHECMWVIFZQC-MSOLQXFVSA-N
XLogP3.32
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.90
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

Magl-IN-19
CID 155141987
CID 146387008
CID 146387008
(4aR,8aS)-6-[3-[4-(2,4-dichlorophenyl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 156198715
2-[4-[1-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]azetidin-3-yl]phenyl]-3-chlorobenzonitrile
CID 156247705
US11802133, Example 19
CID 155160764
US11802133, Example 14
CID 155160998
US11802133, Example 20
CID 146386973
US11802133, Example 58
CID 146380690
US11802133, Example 33
CID 146381289
US11802133, Example 92
CID 146386912
US11802133, Example 100
CID 146386914
US11802133, Example 95
CID 146386919

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-[4-[[2-chloro-4-(trifluoromethyl)phenyl]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)phenyl]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (CID 146386979) is (4aR,8aS)-6-[4-[[2-chloro-4-(trifluoromethyl)phenyl]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)phenyl]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)phenyl]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(Cc4ccc(C(F)(F)F)cc4Cl)CC3)C[C@H]2N1.
What is the InChIKey of (4aR,8aS)-6-[4-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The InChIKey is HEBHECMWVIFZQC-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H25ClF3N3O3/c22-16-10-15(21(23,24)25)2-1-14(16)9-13-3-6-27(7-4-13)20(30)28-8-5-18-17(11-28)26-19(29)12-31-18/h1-2,10,13,17-18H,3-9,11-12H2,(H,26,29)/t17-,18+/m1/s1.
What are the key properties of (4aR,8aS)-6-[4-[[2-chloro-4-(trifluoromethyl)phenyl]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)phenyl]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one has a molecular weight of 459.90 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-[4-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is sourced from PubChem (CID 146386979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).