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

C20H22ClF3N2O4 — CID 160599739

IUPAC(4aR,8aS)-6-[3-[[2-chloro-4-(trifluoromethyl)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(OCc4ccc(C(F)(F)F)cc4Cl)C3)C[C@H]2C1
InChIInChI=1S/C20H22ClF3N2O4/c21-17-6-14(20(22,23)24)2-1-12(17)10-29-16-8-26(9-16)19(28)25-4-3-18-13(7-25)5-15(27)11-30-18/h1-2,6,13,16,18H,3-5,7-11H2/t13-,18+/m1/s1
InChIKeyRECNABLIQNUFRB-ACJLOTCBSA-N
MW446.85 g/mol
LogP3.36
Rot. Bonds3

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

(4aR,8aS)-6-[3-[[2-chloro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (PubChem CID 160599739) has the molecular formula C20H22ClF3N2O4 and a molecular weight of 446.85 g/mol. Its IUPAC name is (4aR,8aS)-6-[3-[[2-chloro-4-(trifluoromethyl)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-[[2-chloro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
PubChem CID160599739
Molecular FormulaC20H22ClF3N2O4
Molecular Weight446.85 g/mol
Exact Mass446.12
IUPAC Name(4aR,8aS)-6-[3-[[2-chloro-4-(trifluoromethyl)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(OCc4ccc(C(F)(F)F)cc4Cl)C3)C[C@H]2C1
InChIInChI=1S/C20H22ClF3N2O4/c21-17-6-14(20(22,23)24)2-1-12(17)10-29-16-8-26(9-16)19(28)25-4-3-18-13(7-25)5-15(27)11-30-18/h1-2,6,13,16,18H,3-5,7-11H2/t13-,18+/m1/s1
InChIKeyRECNABLIQNUFRB-ACJLOTCBSA-N
XLogP3.36
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.85
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aR,8aS)-6-[3-[[2-chloro-4-(trifluoromethyl)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-[[2-chloro-4-(trifluoromethyl)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-[[2-chloro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (CID 160599739) is (4aR,8aS)-6-[3-[[2-chloro-4-(trifluoromethyl)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-[[2-chloro-4-(trifluoromethyl)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-[[2-chloro-4-(trifluoromethyl)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(OCc4ccc(C(F)(F)F)cc4Cl)C3)C[C@H]2C1.
What is the InChIKey of (4aR,8aS)-6-[3-[[2-chloro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The InChIKey is RECNABLIQNUFRB-ACJLOTCBSA-N. The full InChI is InChI=1S/C20H22ClF3N2O4/c21-17-6-14(20(22,23)24)2-1-12(17)10-29-16-8-26(9-16)19(28)25-4-3-18-13(7-25)5-15(27)11-30-18/h1-2,6,13,16,18H,3-5,7-11H2/t13-,18+/m1/s1.
What are the key properties of (4aR,8aS)-6-[3-[[2-chloro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
(4aR,8aS)-6-[3-[[2-chloro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one has a molecular weight of 446.85 g/mol, XLogP of 3.36, 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-[[2-chloro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one is sourced from PubChem (CID 160599739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).