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

C21H24F4N2O3 — CID 158929674

IUPAC(4aR,8aS)-6-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)N3CC(CCc4ccc(C(F)(F)F)cc4F)C3)C[C@H]2C1
InChIInChI=1S/C21H24F4N2O3/c22-18-8-16(21(23,24)25)4-3-14(18)2-1-13-9-27(10-13)20(29)26-6-5-19-15(11-26)7-17(28)12-30-19/h3-4,8,13,15,19H,1-2,5-7,9-12H2/t15-,19+/m1/s1
InChIKeyJIWVMHGZABHYQJ-BEFAXECRSA-N
MW428.43 g/mol
LogP3.51
Rot. Bonds3

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

(4aR,8aS)-6-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (PubChem CID 158929674) has the molecular formula C21H24F4N2O3 and a molecular weight of 428.43 g/mol. Its IUPAC name is (4aR,8aS)-6-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]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-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
PubChem CID158929674
Molecular FormulaC21H24F4N2O3
Molecular Weight428.43 g/mol
Exact Mass428.17
IUPAC Name(4aR,8aS)-6-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)N3CC(CCc4ccc(C(F)(F)F)cc4F)C3)C[C@H]2C1
InChIInChI=1S/C21H24F4N2O3/c22-18-8-16(21(23,24)25)4-3-14(18)2-1-13-9-27(10-13)20(29)26-6-5-19-15(11-26)7-17(28)12-30-19/h3-4,8,13,15,19H,1-2,5-7,9-12H2/t15-,19+/m1/s1
InChIKeyJIWVMHGZABHYQJ-BEFAXECRSA-N
XLogP3.51
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.43
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]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-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (CID 158929674) is (4aR,8aS)-6-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]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-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]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-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]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(CCc4ccc(C(F)(F)F)cc4F)C3)C[C@H]2C1.
What is the InChIKey of (4aR,8aS)-6-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The InChIKey is JIWVMHGZABHYQJ-BEFAXECRSA-N. The full InChI is InChI=1S/C21H24F4N2O3/c22-18-8-16(21(23,24)25)4-3-14(18)2-1-13-9-27(10-13)20(29)26-6-5-19-15(11-26)7-17(28)12-30-19/h3-4,8,13,15,19H,1-2,5-7,9-12H2/t15-,19+/m1/s1.
What are the key properties of (4aR,8aS)-6-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
(4aR,8aS)-6-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one has a molecular weight of 428.43 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one is sourced from PubChem (CID 158929674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).