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

C21H24F6N4O3 — CID 155160816

IUPAC(4aR,8aS)-6-[3-[[[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)N3CC(CNC(c4ccc(C(F)(F)F)cc4)C(F)(F)F)C3)C[C@H]2N1
InChIInChI=1S/C21H24F6N4O3/c22-20(23,24)14-3-1-13(2-4-14)18(21(25,26)27)28-7-12-8-31(9-12)19(33)30-6-5-16-15(10-30)29-17(32)11-34-16/h1-4,12,15-16,18,28H,5-11H2,(H,29,32)/t15-,16+,18?/m1/s1
InChIKeyOZKOIODETLEHLW-LNKXUWQBSA-N
MW494.44 g/mol
LogP2.54
Rot. Bonds4

About (4aR,8aS)-6-[3-[[[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

(4aR,8aS)-6-[3-[[[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (PubChem CID 155160816) has the molecular formula C21H24F6N4O3 and a molecular weight of 494.44 g/mol. Its IUPAC name is (4aR,8aS)-6-[3-[[[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]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,8aS)-6-[3-[[[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
PubChem CID155160816
Molecular FormulaC21H24F6N4O3
Molecular Weight494.44 g/mol
Exact Mass494.18
IUPAC Name(4aR,8aS)-6-[3-[[[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)N3CC(CNC(c4ccc(C(F)(F)F)cc4)C(F)(F)F)C3)C[C@H]2N1
InChIInChI=1S/C21H24F6N4O3/c22-20(23,24)14-3-1-13(2-4-14)18(21(25,26)27)28-7-12-8-31(9-12)19(33)30-6-5-16-15(10-30)29-17(32)11-34-16/h1-4,12,15-16,18,28H,5-11H2,(H,29,32)/t15-,16+,18?/m1/s1
InChIKeyOZKOIODETLEHLW-LNKXUWQBSA-N
XLogP2.54
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.44
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4aR,8aS)-6-[3-[[[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]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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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-[3-[[[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]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,8aS)-6-[3-[[[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (CID 155160816) is (4aR,8aS)-6-[3-[[[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]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,8aS)-6-[3-[[[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]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,8aS)-6-[3-[[[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]azetidine-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)N3CC(CNC(c4ccc(C(F)(F)F)cc4)C(F)(F)F)C3)C[C@H]2N1.
What is the InChIKey of (4aR,8aS)-6-[3-[[[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The InChIKey is OZKOIODETLEHLW-LNKXUWQBSA-N. The full InChI is InChI=1S/C21H24F6N4O3/c22-20(23,24)14-3-1-13(2-4-14)18(21(25,26)27)28-7-12-8-31(9-12)19(33)30-6-5-16-15(10-30)29-17(32)11-34-16/h1-4,12,15-16,18,28H,5-11H2,(H,29,32)/t15-,16+,18?/m1/s1.
What are the key properties of (4aR,8aS)-6-[3-[[[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
(4aR,8aS)-6-[3-[[[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]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 494.44 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-[3-[[[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]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 155160816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).