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

C21H19ClF4N2O3 — CID 158705744

IUPAC(4aR,8aS)-6-[3-[2-[2-chloro-6-fluoro-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#Cc4c(F)cc(C(F)(F)F)cc4Cl)C3)C[C@H]2C1
InChIInChI=1S/C21H19ClF4N2O3/c22-17-6-14(21(24,25)26)7-18(23)16(17)2-1-12-8-28(9-12)20(30)27-4-3-19-13(10-27)5-15(29)11-31-19/h6-7,12-13,19H,3-5,8-11H2/t13-,19+/m1/s1
InChIKeyIIBXVCMDEKYDOR-YJYMSZOUSA-N
MW458.84 g/mol
LogP3.58
Rot. Bonds

About (4aR,8aS)-6-[3-[2-[2-chloro-6-fluoro-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-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]ethynyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (PubChem CID 158705744) has the molecular formula C21H19ClF4N2O3 and a molecular weight of 458.84 g/mol. Its IUPAC name is (4aR,8aS)-6-[3-[2-[2-chloro-6-fluoro-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-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]ethynyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
PubChem CID158705744
Molecular FormulaC21H19ClF4N2O3
Molecular Weight458.84 g/mol
Exact Mass458.10
IUPAC Name(4aR,8aS)-6-[3-[2-[2-chloro-6-fluoro-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#Cc4c(F)cc(C(F)(F)F)cc4Cl)C3)C[C@H]2C1
InChIInChI=1S/C21H19ClF4N2O3/c22-17-6-14(21(24,25)26)7-18(23)16(17)2-1-12-8-28(9-12)20(30)27-4-3-19-13(10-27)5-15(29)11-31-19/h6-7,12-13,19H,3-5,8-11H2/t13-,19+/m1/s1
InChIKeyIIBXVCMDEKYDOR-YJYMSZOUSA-N
XLogP3.58
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.84
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-[3-[2-[2-chloro-6-fluoro-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-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]ethynyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (CID 158705744) is (4aR,8aS)-6-[3-[2-[2-chloro-6-fluoro-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-[2-chloro-6-fluoro-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-[2-chloro-6-fluoro-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#Cc4c(F)cc(C(F)(F)F)cc4Cl)C3)C[C@H]2C1.
What is the InChIKey of (4aR,8aS)-6-[3-[2-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]ethynyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The InChIKey is IIBXVCMDEKYDOR-YJYMSZOUSA-N. The full InChI is InChI=1S/C21H19ClF4N2O3/c22-17-6-14(21(24,25)26)7-18(23)16(17)2-1-12-8-28(9-12)20(30)27-4-3-19-13(10-27)5-15(29)11-31-19/h6-7,12-13,19H,3-5,8-11H2/t13-,19+/m1/s1.
What are the key properties of (4aR,8aS)-6-[3-[2-[2-chloro-6-fluoro-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-[2-chloro-6-fluoro-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 458.84 g/mol, XLogP of 3.58, 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-[2-chloro-6-fluoro-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 158705744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).