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

C21H25F3N2O4 — CID 157069503

IUPAC(4aR,8aS)-6-[3-[[4-methyl-3-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
SMILESCc1ccc(COC2CN(C(=O)N3CC[C@@H]4OCC(=O)C[C@@H]4C3)C2)cc1C(F)(F)F
InChIInChI=1S/C21H25F3N2O4/c1-13-2-3-14(6-18(13)21(22,23)24)11-29-17-9-26(10-17)20(28)25-5-4-19-15(8-25)7-16(27)12-30-19/h2-3,6,15,17,19H,4-5,7-12H2,1H3/t15-,19+/m1/s1
InChIKeyACGKAJBRHOFLQU-BEFAXECRSA-N
MW426.44 g/mol
LogP3.01
Rot. Bonds3

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

(4aR,8aS)-6-[3-[[4-methyl-3-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (PubChem CID 157069503) has the molecular formula C21H25F3N2O4 and a molecular weight of 426.44 g/mol. Its IUPAC name is (4aR,8aS)-6-[3-[[4-methyl-3-(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-[[4-methyl-3-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
PubChem CID157069503
Molecular FormulaC21H25F3N2O4
Molecular Weight426.44 g/mol
Exact Mass426.18
IUPAC Name(4aR,8aS)-6-[3-[[4-methyl-3-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
SMILESCc1ccc(COC2CN(C(=O)N3CC[C@@H]4OCC(=O)C[C@@H]4C3)C2)cc1C(F)(F)F
InChIInChI=1S/C21H25F3N2O4/c1-13-2-3-14(6-18(13)21(22,23)24)11-29-17-9-26(10-17)20(28)25-5-4-19-15(8-25)7-16(27)12-30-19/h2-3,6,15,17,19H,4-5,7-12H2,1H3/t15-,19+/m1/s1
InChIKeyACGKAJBRHOFLQU-BEFAXECRSA-N
XLogP3.01
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aR,8aS)-6-[3-[[4-methyl-3-(trifluoromethyl)phenyl]methoxy]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-[[4-methyl-3-(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-[[4-methyl-3-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (CID 157069503) is (4aR,8aS)-6-[3-[[4-methyl-3-(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-[[4-methyl-3-(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-[[4-methyl-3-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one is Cc1ccc(COC2CN(C(=O)N3CC[C@@H]4OCC(=O)C[C@@H]4C3)C2)cc1C(F)(F)F.
What is the InChIKey of (4aR,8aS)-6-[3-[[4-methyl-3-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The InChIKey is ACGKAJBRHOFLQU-BEFAXECRSA-N. The full InChI is InChI=1S/C21H25F3N2O4/c1-13-2-3-14(6-18(13)21(22,23)24)11-29-17-9-26(10-17)20(28)25-5-4-19-15(8-25)7-16(27)12-30-19/h2-3,6,15,17,19H,4-5,7-12H2,1H3/t15-,19+/m1/s1.
What are the key properties of (4aR,8aS)-6-[3-[[4-methyl-3-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
(4aR,8aS)-6-[3-[[4-methyl-3-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one has a molecular weight of 426.44 g/mol, XLogP of 3.01, 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-[[4-methyl-3-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one is sourced from PubChem (CID 157069503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).