2-[1-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]piperidin-4-yl]oxy-5-(trifluoromethyl)benzonitrile

C21H23F3N4O4 — CID 146386801

IUPAC2-[1-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]piperidin-4-yl]oxy-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1OC1CCN(C(=O)N2CC[C@@H]3OCC(=O)N[C@@H]3C2)CC1
InChIInChI=1S/C21H23F3N4O4/c22-21(23,24)14-1-2-17(13(9-14)10-25)32-15-3-6-27(7-4-15)20(30)28-8-5-18-16(11-28)26-19(29)12-31-18/h1-2,9,15-16,18H,3-8,11-12H2,(H,26,29)/t16-,18+/m1/s1
InChIKeyQPOBWMXAZYRMEK-AEFFLSMTSA-N
MW452.43 g/mol
LogP2.13
Rot. Bonds2

About 2-[1-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]piperidin-4-yl]oxy-5-(trifluoromethyl)benzonitrile

2-[1-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]piperidin-4-yl]oxy-5-(trifluoromethyl)benzonitrile (PubChem CID 146386801) has the molecular formula C21H23F3N4O4 and a molecular weight of 452.43 g/mol. Its IUPAC name is 2-[1-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]piperidin-4-yl]oxy-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[1-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]piperidin-4-yl]oxy-5-(trifluoromethyl)benzonitrile
PubChem CID146386801
Molecular FormulaC21H23F3N4O4
Molecular Weight452.43 g/mol
Exact Mass452.17
IUPAC Name2-[1-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]piperidin-4-yl]oxy-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1OC1CCN(C(=O)N2CC[C@@H]3OCC(=O)N[C@@H]3C2)CC1
InChIInChI=1S/C21H23F3N4O4/c22-21(23,24)14-1-2-17(13(9-14)10-25)32-15-3-6-27(7-4-15)20(30)28-8-5-18-16(11-28)26-19(29)12-31-18/h1-2,9,15-16,18H,3-8,11-12H2,(H,26,29)/t16-,18+/m1/s1
InChIKeyQPOBWMXAZYRMEK-AEFFLSMTSA-N
XLogP2.13
TPSA94.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[1-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]piperidin-4-yl]oxy-5-(trifluoromethyl)benzonitrile with MolForge

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Related Compounds

(4aR,8aS)-6-[3-[4-[2-(trifluoromethoxy)phenyl]phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 156247559
US11802133, Example 12
CID 146380590
US11802133, Example 77
CID 146380743
US11802133, Example 44
CID 146380785
US11802133, Example 52
CID 146380822
US11802133, Example 122
CID 146386802
US11802133, Example 283
CID 146386828
US11802133, Example 61
CID 146386883
US11802133, Example 254
CID 146386947
US11802133, Example 118
CID 146387009
US11802133, Example 282
CID 146387023
US11802133, Example 255
CID 146387042

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]piperidin-4-yl]oxy-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[1-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]piperidin-4-yl]oxy-5-(trifluoromethyl)benzonitrile (CID 146386801) is 2-[1-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]piperidin-4-yl]oxy-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[1-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]piperidin-4-yl]oxy-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[1-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]piperidin-4-yl]oxy-5-(trifluoromethyl)benzonitrile is N#Cc1cc(C(F)(F)F)ccc1OC1CCN(C(=O)N2CC[C@@H]3OCC(=O)N[C@@H]3C2)CC1.
What is the InChIKey of 2-[1-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]piperidin-4-yl]oxy-5-(trifluoromethyl)benzonitrile?
The InChIKey is QPOBWMXAZYRMEK-AEFFLSMTSA-N. The full InChI is InChI=1S/C21H23F3N4O4/c22-21(23,24)14-1-2-17(13(9-14)10-25)32-15-3-6-27(7-4-15)20(30)28-8-5-18-16(11-28)26-19(29)12-31-18/h1-2,9,15-16,18H,3-8,11-12H2,(H,26,29)/t16-,18+/m1/s1.
What are the key properties of 2-[1-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]piperidin-4-yl]oxy-5-(trifluoromethyl)benzonitrile?
2-[1-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]piperidin-4-yl]oxy-5-(trifluoromethyl)benzonitrile has a molecular weight of 452.43 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]piperidin-4-yl]oxy-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 146386801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).