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

C21H25F3N2O4 — CID 161170322

IUPAC(4aR,8aS)-6-[3-[1-[4-(trifluoromethyl)phenyl]ethoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
SMILESCC(OC1CN(C(=O)N2CC[C@@H]3OCC(=O)C[C@@H]3C2)C1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H25F3N2O4/c1-13(14-2-4-16(5-3-14)21(22,23)24)30-18-10-26(11-18)20(28)25-7-6-19-15(9-25)8-17(27)12-29-19/h2-5,13,15,18-19H,6-12H2,1H3/t13?,15-,19+/m1/s1
InChIKeyURCALNKNJSLQOK-NRYXDWBNSA-N
MW426.44 g/mol
LogP3.27
Rot. Bonds3

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

(4aR,8aS)-6-[3-[1-[4-(trifluoromethyl)phenyl]ethoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (PubChem CID 161170322) has the molecular formula C21H25F3N2O4 and a molecular weight of 426.44 g/mol. Its IUPAC name is (4aR,8aS)-6-[3-[1-[4-(trifluoromethyl)phenyl]ethoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one.

Molecular Properties

Compound Name(4aR,8aS)-6-[3-[1-[4-(trifluoromethyl)phenyl]ethoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
PubChem CID161170322
Molecular FormulaC21H25F3N2O4
Molecular Weight426.44 g/mol
Exact Mass426.18
IUPAC Name(4aR,8aS)-6-[3-[1-[4-(trifluoromethyl)phenyl]ethoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
SMILESCC(OC1CN(C(=O)N2CC[C@@H]3OCC(=O)C[C@@H]3C2)C1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H25F3N2O4/c1-13(14-2-4-16(5-3-14)21(22,23)24)30-18-10-26(11-18)20(28)25-7-6-19-15(9-25)8-17(27)12-29-19/h2-5,13,15,18-19H,6-12H2,1H3/t13?,15-,19+/m1/s1
InChIKeyURCALNKNJSLQOK-NRYXDWBNSA-N
XLogP3.27
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 ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aR,8aS)-6-[3-[1-[4-(trifluoromethyl)phenyl]ethoxy]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-[1-[4-(trifluoromethyl)phenyl]ethoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The IUPAC name of (4aR,8aS)-6-[3-[1-[4-(trifluoromethyl)phenyl]ethoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (CID 161170322) is (4aR,8aS)-6-[3-[1-[4-(trifluoromethyl)phenyl]ethoxy]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-[1-[4-(trifluoromethyl)phenyl]ethoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The canonical SMILES for (4aR,8aS)-6-[3-[1-[4-(trifluoromethyl)phenyl]ethoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one is CC(OC1CN(C(=O)N2CC[C@@H]3OCC(=O)C[C@@H]3C2)C1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (4aR,8aS)-6-[3-[1-[4-(trifluoromethyl)phenyl]ethoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The InChIKey is URCALNKNJSLQOK-NRYXDWBNSA-N. The full InChI is InChI=1S/C21H25F3N2O4/c1-13(14-2-4-16(5-3-14)21(22,23)24)30-18-10-26(11-18)20(28)25-7-6-19-15(9-25)8-17(27)12-29-19/h2-5,13,15,18-19H,6-12H2,1H3/t13?,15-,19+/m1/s1.
What are the key properties of (4aR,8aS)-6-[3-[1-[4-(trifluoromethyl)phenyl]ethoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
(4aR,8aS)-6-[3-[1-[4-(trifluoromethyl)phenyl]ethoxy]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 3.27, 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-[1-[4-(trifluoromethyl)phenyl]ethoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one is sourced from PubChem (CID 161170322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).