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

C20H23F3N2O3 — CID 157080344

IUPAC(4aR,8aS)-6-[3-[[4-(trifluoromethyl)phenyl]methyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)N3CC(Cc4ccc(C(F)(F)F)cc4)C3)C[C@H]2C1
InChIInChI=1S/C20H23F3N2O3/c21-20(22,23)16-3-1-13(2-4-16)7-14-9-25(10-14)19(27)24-6-5-18-15(11-24)8-17(26)12-28-18/h1-4,14-15,18H,5-12H2/t15-,18+/m1/s1
InChIKeyADLWCAHLRUCKCB-QAPCUYQASA-N
MW396.41 g/mol
LogP2.98
Rot. Bonds2

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

(4aR,8aS)-6-[3-[[4-(trifluoromethyl)phenyl]methyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (PubChem CID 157080344) has the molecular formula C20H23F3N2O3 and a molecular weight of 396.41 g/mol. Its IUPAC name is (4aR,8aS)-6-[3-[[4-(trifluoromethyl)phenyl]methyl]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-(trifluoromethyl)phenyl]methyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
PubChem CID157080344
Molecular FormulaC20H23F3N2O3
Molecular Weight396.41 g/mol
Exact Mass396.17
IUPAC Name(4aR,8aS)-6-[3-[[4-(trifluoromethyl)phenyl]methyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)N3CC(Cc4ccc(C(F)(F)F)cc4)C3)C[C@H]2C1
InChIInChI=1S/C20H23F3N2O3/c21-20(22,23)16-3-1-13(2-4-16)7-14-9-25(10-14)19(27)24-6-5-18-15(11-24)8-17(26)12-28-18/h1-4,14-15,18H,5-12H2/t15-,18+/m1/s1
InChIKeyADLWCAHLRUCKCB-QAPCUYQASA-N
XLogP2.98
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aR,8aS)-6-[3-[[4-(trifluoromethyl)phenyl]methyl]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-[[4-(trifluoromethyl)phenyl]methyl]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-(trifluoromethyl)phenyl]methyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (CID 157080344) is (4aR,8aS)-6-[3-[[4-(trifluoromethyl)phenyl]methyl]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-(trifluoromethyl)phenyl]methyl]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-(trifluoromethyl)phenyl]methyl]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(Cc4ccc(C(F)(F)F)cc4)C3)C[C@H]2C1.
What is the InChIKey of (4aR,8aS)-6-[3-[[4-(trifluoromethyl)phenyl]methyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The InChIKey is ADLWCAHLRUCKCB-QAPCUYQASA-N. The full InChI is InChI=1S/C20H23F3N2O3/c21-20(22,23)16-3-1-13(2-4-16)7-14-9-25(10-14)19(27)24-6-5-18-15(11-24)8-17(26)12-28-18/h1-4,14-15,18H,5-12H2/t15-,18+/m1/s1.
What are the key properties of (4aR,8aS)-6-[3-[[4-(trifluoromethyl)phenyl]methyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
(4aR,8aS)-6-[3-[[4-(trifluoromethyl)phenyl]methyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one has a molecular weight of 396.41 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-[3-[[4-(trifluoromethyl)phenyl]methyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one is sourced from PubChem (CID 157080344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).