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

C19H20F4N2O4 — CID 159980885

IUPAC(4aR,8aS)-6-[3-[3-fluoro-4-(trifluoromethoxy)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)N3CC(c4ccc(OC(F)(F)F)c(F)c4)C3)C[C@H]2C1
InChIInChI=1S/C19H20F4N2O4/c20-15-6-11(1-2-17(15)29-19(21,22)23)13-8-25(9-13)18(27)24-4-3-16-12(7-24)5-14(26)10-28-16/h1-2,6,12-13,16H,3-5,7-10H2/t12-,16+/m1/s1
InChIKeyOFTFJNXCLYNBCT-WBMJQRKESA-N
MW416.37 g/mol
LogP2.92
Rot. Bonds2

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

(4aR,8aS)-6-[3-[3-fluoro-4-(trifluoromethoxy)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (PubChem CID 159980885) has the molecular formula C19H20F4N2O4 and a molecular weight of 416.37 g/mol. Its IUPAC name is (4aR,8aS)-6-[3-[3-fluoro-4-(trifluoromethoxy)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one.

Molecular Properties

Compound Name(4aR,8aS)-6-[3-[3-fluoro-4-(trifluoromethoxy)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
PubChem CID159980885
Molecular FormulaC19H20F4N2O4
Molecular Weight416.37 g/mol
Exact Mass416.14
IUPAC Name(4aR,8aS)-6-[3-[3-fluoro-4-(trifluoromethoxy)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)N3CC(c4ccc(OC(F)(F)F)c(F)c4)C3)C[C@H]2C1
InChIInChI=1S/C19H20F4N2O4/c20-15-6-11(1-2-17(15)29-19(21,22)23)13-8-25(9-13)18(27)24-4-3-16-12(7-24)5-14(26)10-28-16/h1-2,6,12-13,16H,3-5,7-10H2/t12-,16+/m1/s1
InChIKeyOFTFJNXCLYNBCT-WBMJQRKESA-N
XLogP2.92
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.37
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aR,8aS)-6-[3-[3-fluoro-4-(trifluoromethoxy)phenyl]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-[3-fluoro-4-(trifluoromethoxy)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The IUPAC name of (4aR,8aS)-6-[3-[3-fluoro-4-(trifluoromethoxy)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (CID 159980885) is (4aR,8aS)-6-[3-[3-fluoro-4-(trifluoromethoxy)phenyl]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-[3-fluoro-4-(trifluoromethoxy)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The canonical SMILES for (4aR,8aS)-6-[3-[3-fluoro-4-(trifluoromethoxy)phenyl]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(c4ccc(OC(F)(F)F)c(F)c4)C3)C[C@H]2C1.
What is the InChIKey of (4aR,8aS)-6-[3-[3-fluoro-4-(trifluoromethoxy)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The InChIKey is OFTFJNXCLYNBCT-WBMJQRKESA-N. The full InChI is InChI=1S/C19H20F4N2O4/c20-15-6-11(1-2-17(15)29-19(21,22)23)13-8-25(9-13)18(27)24-4-3-16-12(7-24)5-14(26)10-28-16/h1-2,6,12-13,16H,3-5,7-10H2/t12-,16+/m1/s1.
What are the key properties of (4aR,8aS)-6-[3-[3-fluoro-4-(trifluoromethoxy)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
(4aR,8aS)-6-[3-[3-fluoro-4-(trifluoromethoxy)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one has a molecular weight of 416.37 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-[3-[3-fluoro-4-(trifluoromethoxy)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one is sourced from PubChem (CID 159980885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).