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

C20H23F3N2O3 — CID 158494246

IUPAC(4aR,8aR)-6-[3-[4-(2,2,2-trifluoroethyl)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(CC(F)(F)F)cc4)C3)C[C@H]2C1
InChIInChI=1S/C20H23F3N2O3/c21-20(22,23)8-13-1-3-14(4-2-13)16-10-25(11-16)19(27)24-6-5-18-15(9-24)7-17(26)12-28-18/h1-4,15-16,18H,5-12H2/t15-,18-/m1/s1
InChIKeyHJBQVCQCIUHCBG-CRAIPNDOSA-N
MW396.41 g/mol
LogP2.99
Rot. Bonds2

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

(4aR,8aR)-6-[3-[4-(2,2,2-trifluoroethyl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (PubChem CID 158494246) has the molecular formula C20H23F3N2O3 and a molecular weight of 396.41 g/mol. Its IUPAC name is (4aR,8aR)-6-[3-[4-(2,2,2-trifluoroethyl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one.

Molecular Properties

Compound Name(4aR,8aR)-6-[3-[4-(2,2,2-trifluoroethyl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
PubChem CID158494246
Molecular FormulaC20H23F3N2O3
Molecular Weight396.41 g/mol
Exact Mass396.17
IUPAC Name(4aR,8aR)-6-[3-[4-(2,2,2-trifluoroethyl)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(CC(F)(F)F)cc4)C3)C[C@H]2C1
InChIInChI=1S/C20H23F3N2O3/c21-20(22,23)8-13-1-3-14(4-2-13)16-10-25(11-16)19(27)24-6-5-18-15(9-24)7-17(26)12-28-18/h1-4,15-16,18H,5-12H2/t15-,18-/m1/s1
InChIKeyHJBQVCQCIUHCBG-CRAIPNDOSA-N
XLogP2.99
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 ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aR,8aR)-6-[3-[4-(2,2,2-trifluoroethyl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one with MolForge

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Related Compounds

(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
(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
(4aR,8aS)-6-[4-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
CID 157169483
(4aR,8aS)-6-[4-[[2,6-difluoro-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
CID 157184033
(4aR,8aS)-6-[4-[bis(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
CID 157195078
(4aS,8aS)-6-[4-[bis(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
CID 157195079
(4aR,8aR)-6-[4-[bis(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
CID 157195080
(4aS,8aR)-6-[4-[bis(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
CID 157195081
(4aR,8aS)-6-[3-[2-(2-fluoro-4-methylphenyl)ethyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
CID 157235021
(4aR,8aS)-6-[4-[[4-(trifluoromethyl)phenyl]methyl]azepane-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
CID 157272650
(4aR,8aS)-6-[3-[2-(3-fluoro-2-methylphenyl)ethynyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
CID 157450001
(4aR,8aS)-6-[3-[3-fluoro-4-(trifluoromethyl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
CID 157555209

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-6-[3-[4-(2,2,2-trifluoroethyl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The IUPAC name of (4aR,8aR)-6-[3-[4-(2,2,2-trifluoroethyl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (CID 158494246) is (4aR,8aR)-6-[3-[4-(2,2,2-trifluoroethyl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one.
What is the SMILES notation for (4aR,8aR)-6-[3-[4-(2,2,2-trifluoroethyl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The canonical SMILES for (4aR,8aR)-6-[3-[4-(2,2,2-trifluoroethyl)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(CC(F)(F)F)cc4)C3)C[C@H]2C1.
What is the InChIKey of (4aR,8aR)-6-[3-[4-(2,2,2-trifluoroethyl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The InChIKey is HJBQVCQCIUHCBG-CRAIPNDOSA-N. The full InChI is InChI=1S/C20H23F3N2O3/c21-20(22,23)8-13-1-3-14(4-2-13)16-10-25(11-16)19(27)24-6-5-18-15(9-24)7-17(26)12-28-18/h1-4,15-16,18H,5-12H2/t15-,18-/m1/s1.
What are the key properties of (4aR,8aR)-6-[3-[4-(2,2,2-trifluoroethyl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
(4aR,8aR)-6-[3-[4-(2,2,2-trifluoroethyl)phenyl]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 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-6-[3-[4-(2,2,2-trifluoroethyl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one is sourced from PubChem (CID 158494246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).