(4aR,8aS)-6-[3-[[2,4-difluoro-5-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one

C20H21F5N2O4 — CID 157204323

IUPAC(4aR,8aS)-6-[3-[[2,4-difluoro-5-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)N3CC(OCc4cc(C(F)(F)F)c(F)cc4F)C3)C[C@H]2C1
InChIInChI=1S/C20H21F5N2O4/c21-16-5-17(22)15(20(23,24)25)4-12(16)9-30-14-7-27(8-14)19(29)26-2-1-18-11(6-26)3-13(28)10-31-18/h4-5,11,14,18H,1-3,6-10H2/t11-,18+/m1/s1
InChIKeyAREBJWUHEQDTTA-ZMZPIMSZSA-N
MW448.39 g/mol
LogP2.98
Rot. Bonds3

About (4aR,8aS)-6-[3-[[2,4-difluoro-5-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one

(4aR,8aS)-6-[3-[[2,4-difluoro-5-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (PubChem CID 157204323) has the molecular formula C20H21F5N2O4 and a molecular weight of 448.39 g/mol. Its IUPAC name is (4aR,8aS)-6-[3-[[2,4-difluoro-5-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one.

Molecular Properties

Compound Name(4aR,8aS)-6-[3-[[2,4-difluoro-5-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
PubChem CID157204323
Molecular FormulaC20H21F5N2O4
Molecular Weight448.39 g/mol
Exact Mass448.14
IUPAC Name(4aR,8aS)-6-[3-[[2,4-difluoro-5-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)N3CC(OCc4cc(C(F)(F)F)c(F)cc4F)C3)C[C@H]2C1
InChIInChI=1S/C20H21F5N2O4/c21-16-5-17(22)15(20(23,24)25)4-12(16)9-30-14-7-27(8-14)19(29)26-2-1-18-11(6-26)3-13(28)10-31-18/h4-5,11,14,18H,1-3,6-10H2/t11-,18+/m1/s1
InChIKeyAREBJWUHEQDTTA-ZMZPIMSZSA-N
XLogP2.98
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.39
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aR,8aS)-6-[3-[[2,4-difluoro-5-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-[3-[[2,4-difluoro-5-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The IUPAC name of (4aR,8aS)-6-[3-[[2,4-difluoro-5-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (CID 157204323) is (4aR,8aS)-6-[3-[[2,4-difluoro-5-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one.
What is the SMILES notation for (4aR,8aS)-6-[3-[[2,4-difluoro-5-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The canonical SMILES for (4aR,8aS)-6-[3-[[2,4-difluoro-5-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one is O=C1CO[C@H]2CCN(C(=O)N3CC(OCc4cc(C(F)(F)F)c(F)cc4F)C3)C[C@H]2C1.
What is the InChIKey of (4aR,8aS)-6-[3-[[2,4-difluoro-5-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The InChIKey is AREBJWUHEQDTTA-ZMZPIMSZSA-N. The full InChI is InChI=1S/C20H21F5N2O4/c21-16-5-17(22)15(20(23,24)25)4-12(16)9-30-14-7-27(8-14)19(29)26-2-1-18-11(6-26)3-13(28)10-31-18/h4-5,11,14,18H,1-3,6-10H2/t11-,18+/m1/s1.
What are the key properties of (4aR,8aS)-6-[3-[[2,4-difluoro-5-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
(4aR,8aS)-6-[3-[[2,4-difluoro-5-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one has a molecular weight of 448.39 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-[3-[[2,4-difluoro-5-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one is sourced from PubChem (CID 157204323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).