(4aR)-6-[3-[[[1-(2,4-dichlorophenyl)-2,2,2-trifluoroethyl]amino]methyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

C20H23Cl2F3N4O3 — CID 174258354

IUPAC(4aR)-6-[3-[[[1-(2,4-dichlorophenyl)-2,2,2-trifluoroethyl]amino]methyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESO=C1COC2CCN(C(=O)N3CC(CNC(c4ccc(Cl)cc4Cl)C(F)(F)F)C3)C[C@H]2N1
InChIInChI=1S/C20H23Cl2F3N4O3/c21-12-1-2-13(14(22)5-12)18(20(23,24)25)26-6-11-7-29(8-11)19(31)28-4-3-16-15(9-28)27-17(30)10-32-16/h1-2,5,11,15-16,18,26H,3-4,6-10H2,(H,27,30)/t15-,16?,18?/m1/s1
InChIKeyMTWMMMZYXLEOEK-KLHKWILBSA-N
MW495.33 g/mol
LogP2.83
Rot. Bonds4

About (4aR)-6-[3-[[[1-(2,4-dichlorophenyl)-2,2,2-trifluoroethyl]amino]methyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

(4aR)-6-[3-[[[1-(2,4-dichlorophenyl)-2,2,2-trifluoroethyl]amino]methyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (PubChem CID 174258354) has the molecular formula C20H23Cl2F3N4O3 and a molecular weight of 495.33 g/mol. Its IUPAC name is (4aR)-6-[3-[[[1-(2,4-dichlorophenyl)-2,2,2-trifluoroethyl]amino]methyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR)-6-[3-[[[1-(2,4-dichlorophenyl)-2,2,2-trifluoroethyl]amino]methyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
PubChem CID174258354
Molecular FormulaC20H23Cl2F3N4O3
Molecular Weight495.33 g/mol
Exact Mass494.11
IUPAC Name(4aR)-6-[3-[[[1-(2,4-dichlorophenyl)-2,2,2-trifluoroethyl]amino]methyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESO=C1COC2CCN(C(=O)N3CC(CNC(c4ccc(Cl)cc4Cl)C(F)(F)F)C3)C[C@H]2N1
InChIInChI=1S/C20H23Cl2F3N4O3/c21-12-1-2-13(14(22)5-12)18(20(23,24)25)26-6-11-7-29(8-11)19(31)28-4-3-16-15(9-28)27-17(30)10-32-16/h1-2,5,11,15-16,18,26H,3-4,6-10H2,(H,27,30)/t15-,16?,18?/m1/s1
InChIKeyMTWMMMZYXLEOEK-KLHKWILBSA-N
XLogP2.83
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.33
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4aR)-6-[3-[[[1-(2,4-dichlorophenyl)-2,2,2-trifluoroethyl]amino]methyl]azetidine-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

(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-[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
(4aR,8aS)-6-[3-[4-(4-chloro-2-fluorophenyl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 150385251
(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-[4-[(4-chloro-2-fluorophenoxy)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 155141973
(4aR,8aS)-6-[3-[3-chloro-4-(trifluoromethyl)phenoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 146387040
(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,8aS)-6-[3-[(4-chlorophenyl)methoxy]pyrrolidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 146386978
(1S)-N-(azetidin-3-ylmethyl)-1-(2,4-dichlorophenyl)-2,2,2-trifluoroethanamine
CID 146380711
(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)-6-[3-[4-(2-chlorophenyl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 139517966
(4aR,8aS)-6-[4-(hydroxymethyl)piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 146381017

Frequently Asked Questions

What is the IUPAC name of (4aR)-6-[3-[[[1-(2,4-dichlorophenyl)-2,2,2-trifluoroethyl]amino]methyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The IUPAC name of (4aR)-6-[3-[[[1-(2,4-dichlorophenyl)-2,2,2-trifluoroethyl]amino]methyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (CID 174258354) is (4aR)-6-[3-[[[1-(2,4-dichlorophenyl)-2,2,2-trifluoroethyl]amino]methyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR)-6-[3-[[[1-(2,4-dichlorophenyl)-2,2,2-trifluoroethyl]amino]methyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR)-6-[3-[[[1-(2,4-dichlorophenyl)-2,2,2-trifluoroethyl]amino]methyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is O=C1COC2CCN(C(=O)N3CC(CNC(c4ccc(Cl)cc4Cl)C(F)(F)F)C3)C[C@H]2N1.
What is the InChIKey of (4aR)-6-[3-[[[1-(2,4-dichlorophenyl)-2,2,2-trifluoroethyl]amino]methyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The InChIKey is MTWMMMZYXLEOEK-KLHKWILBSA-N. The full InChI is InChI=1S/C20H23Cl2F3N4O3/c21-12-1-2-13(14(22)5-12)18(20(23,24)25)26-6-11-7-29(8-11)19(31)28-4-3-16-15(9-28)27-17(30)10-32-16/h1-2,5,11,15-16,18,26H,3-4,6-10H2,(H,27,30)/t15-,16?,18?/m1/s1.
What are the key properties of (4aR)-6-[3-[[[1-(2,4-dichlorophenyl)-2,2,2-trifluoroethyl]amino]methyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
(4aR)-6-[3-[[[1-(2,4-dichlorophenyl)-2,2,2-trifluoroethyl]amino]methyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one has a molecular weight of 495.33 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-6-[3-[[[1-(2,4-dichlorophenyl)-2,2,2-trifluoroethyl]amino]methyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is sourced from PubChem (CID 174258354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).