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

C21H20ClF3N2O3 — CID 159347339

IUPAC(4aR,8aS)-6-[3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethynyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)N3CC(C#Cc4ccc(C(F)(F)F)c(Cl)c4)C3)C[C@H]2C1
InChIInChI=1S/C21H20ClF3N2O3/c22-18-7-13(3-4-17(18)21(23,24)25)1-2-14-9-27(10-14)20(29)26-6-5-19-15(11-26)8-16(28)12-30-19/h3-4,7,14-15,19H,5-6,8-12H2/t15-,19+/m1/s1
InChIKeyLGWVMSBXILJJDW-BEFAXECRSA-N
MW440.85 g/mol
LogP3.44
Rot. Bonds

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

(4aR,8aS)-6-[3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethynyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (PubChem CID 159347339) has the molecular formula C21H20ClF3N2O3 and a molecular weight of 440.85 g/mol. Its IUPAC name is (4aR,8aS)-6-[3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethynyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one.

Molecular Properties

Compound Name(4aR,8aS)-6-[3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethynyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
PubChem CID159347339
Molecular FormulaC21H20ClF3N2O3
Molecular Weight440.85 g/mol
Exact Mass440.11
IUPAC Name(4aR,8aS)-6-[3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethynyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)N3CC(C#Cc4ccc(C(F)(F)F)c(Cl)c4)C3)C[C@H]2C1
InChIInChI=1S/C21H20ClF3N2O3/c22-18-7-13(3-4-17(18)21(23,24)25)1-2-14-9-27(10-14)20(29)26-6-5-19-15(11-26)8-16(28)12-30-19/h3-4,7,14-15,19H,5-6,8-12H2/t15-,19+/m1/s1
InChIKeyLGWVMSBXILJJDW-BEFAXECRSA-N
XLogP3.44
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.85
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (4aR,8aS)-6-[3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethynyl]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-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethynyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The IUPAC name of (4aR,8aS)-6-[3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethynyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (CID 159347339) is (4aR,8aS)-6-[3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethynyl]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-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethynyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The canonical SMILES for (4aR,8aS)-6-[3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethynyl]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(C#Cc4ccc(C(F)(F)F)c(Cl)c4)C3)C[C@H]2C1.
What is the InChIKey of (4aR,8aS)-6-[3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethynyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The InChIKey is LGWVMSBXILJJDW-BEFAXECRSA-N. The full InChI is InChI=1S/C21H20ClF3N2O3/c22-18-7-13(3-4-17(18)21(23,24)25)1-2-14-9-27(10-14)20(29)26-6-5-19-15(11-26)8-16(28)12-30-19/h3-4,7,14-15,19H,5-6,8-12H2/t15-,19+/m1/s1.
What are the key properties of (4aR,8aS)-6-[3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethynyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
(4aR,8aS)-6-[3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethynyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one has a molecular weight of 440.85 g/mol, XLogP of 3.44, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-[3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethynyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one is sourced from PubChem (CID 159347339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).