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

C20H23F3N2O5 — CID 157070541

IUPAC(4aR,8aS)-6-[3-[[3-(trifluoromethoxy)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(OCc4cccc(OC(F)(F)F)c4)C3)C[C@H]2C1
InChIInChI=1S/C20H23F3N2O5/c21-20(22,23)30-16-3-1-2-13(6-16)11-28-17-9-25(10-17)19(27)24-5-4-18-14(8-24)7-15(26)12-29-18/h1-3,6,14,17-18H,4-5,7-12H2/t14-,18+/m1/s1
InChIKeyACJLGZPSLFZTPI-KDOFPFPSSA-N
MW428.41 g/mol
LogP2.59
Rot. Bonds4

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

(4aR,8aS)-6-[3-[[3-(trifluoromethoxy)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (PubChem CID 157070541) has the molecular formula C20H23F3N2O5 and a molecular weight of 428.41 g/mol. Its IUPAC name is (4aR,8aS)-6-[3-[[3-(trifluoromethoxy)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-[[3-(trifluoromethoxy)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
PubChem CID157070541
Molecular FormulaC20H23F3N2O5
Molecular Weight428.41 g/mol
Exact Mass428.16
IUPAC Name(4aR,8aS)-6-[3-[[3-(trifluoromethoxy)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(OCc4cccc(OC(F)(F)F)c4)C3)C[C@H]2C1
InChIInChI=1S/C20H23F3N2O5/c21-20(22,23)30-16-3-1-2-13(6-16)11-28-17-9-25(10-17)19(27)24-5-4-18-14(8-24)7-15(26)12-29-18/h1-3,6,14,17-18H,4-5,7-12H2/t14-,18+/m1/s1
InChIKeyACJLGZPSLFZTPI-KDOFPFPSSA-N
XLogP2.59
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.41
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aR,8aS)-6-[3-[[3-(trifluoromethoxy)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-[[3-(trifluoromethoxy)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-[[3-(trifluoromethoxy)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (CID 157070541) is (4aR,8aS)-6-[3-[[3-(trifluoromethoxy)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-[[3-(trifluoromethoxy)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-[[3-(trifluoromethoxy)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(OCc4cccc(OC(F)(F)F)c4)C3)C[C@H]2C1.
What is the InChIKey of (4aR,8aS)-6-[3-[[3-(trifluoromethoxy)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The InChIKey is ACJLGZPSLFZTPI-KDOFPFPSSA-N. The full InChI is InChI=1S/C20H23F3N2O5/c21-20(22,23)30-16-3-1-2-13(6-16)11-28-17-9-25(10-17)19(27)24-5-4-18-14(8-24)7-15(26)12-29-18/h1-3,6,14,17-18H,4-5,7-12H2/t14-,18+/m1/s1.
What are the key properties of (4aR,8aS)-6-[3-[[3-(trifluoromethoxy)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
(4aR,8aS)-6-[3-[[3-(trifluoromethoxy)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one has a molecular weight of 428.41 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-[3-[[3-(trifluoromethoxy)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one is sourced from PubChem (CID 157070541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).