(4aR,8aS)-6-[3-[fluoro-bis(4-fluorophenyl)methyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one

C25H25F3N2O3 — CID 159823452

IUPAC(4aR,8aS)-6-[3-[fluoro-bis(4-fluorophenyl)methyl]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(F)(c4ccc(F)cc4)c4ccc(F)cc4)C3)C[C@H]2C1
InChIInChI=1S/C25H25F3N2O3/c26-20-5-1-17(2-6-20)25(28,18-3-7-21(27)8-4-18)19-13-30(14-19)24(32)29-10-9-23-16(12-29)11-22(31)15-33-23/h1-8,16,19,23H,9-15H2/t16-,23+/m1/s1
InChIKeyNMNLNHPJLYZOGB-MWTRTKDXSA-N
MW458.48 g/mol
LogP3.91
Rot. Bonds3

About (4aR,8aS)-6-[3-[fluoro-bis(4-fluorophenyl)methyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one

(4aR,8aS)-6-[3-[fluoro-bis(4-fluorophenyl)methyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (PubChem CID 159823452) has the molecular formula C25H25F3N2O3 and a molecular weight of 458.48 g/mol. Its IUPAC name is (4aR,8aS)-6-[3-[fluoro-bis(4-fluorophenyl)methyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one.

Molecular Properties

Compound Name(4aR,8aS)-6-[3-[fluoro-bis(4-fluorophenyl)methyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
PubChem CID159823452
Molecular FormulaC25H25F3N2O3
Molecular Weight458.48 g/mol
Exact Mass458.18
IUPAC Name(4aR,8aS)-6-[3-[fluoro-bis(4-fluorophenyl)methyl]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(F)(c4ccc(F)cc4)c4ccc(F)cc4)C3)C[C@H]2C1
InChIInChI=1S/C25H25F3N2O3/c26-20-5-1-17(2-6-20)25(28,18-3-7-21(27)8-4-18)19-13-30(14-19)24(32)29-10-9-23-16(12-29)11-22(31)15-33-23/h1-8,16,19,23H,9-15H2/t16-,23+/m1/s1
InChIKeyNMNLNHPJLYZOGB-MWTRTKDXSA-N
XLogP3.91
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4aS,8aS)-6-[3-(4-tert-butylphenyl)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
CID 161344749
(4aR,8aS)-6-(3-phenylazetidine-1-carbonyl)-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
CID 161180636
(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-cyclopropyl-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
CID 160792752
(4aR,8aS)-6-[3-[3-fluoro-4-(trifluoromethoxy)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
CID 159980885
(4aR,8aS)-6-[4-[(2,4-difluorophenoxy)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
CID 160752782
(4aS,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridine-6-carboxamide
CID 164729670
(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
(4aR,8aS)-6-[4-[3-(trifluoromethyl)phenoxy]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
CID 160848294
(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
(4aR,8aS)-6-[3-[4-[(5-fluoro-3-pyridinyl)oxy]phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
CID 161288332
(4aR,8aS)-6-[3-(4-cyclopentyloxyphenyl)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
CID 158781541

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-[3-[fluoro-bis(4-fluorophenyl)methyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The IUPAC name of (4aR,8aS)-6-[3-[fluoro-bis(4-fluorophenyl)methyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (CID 159823452) is (4aR,8aS)-6-[3-[fluoro-bis(4-fluorophenyl)methyl]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-[fluoro-bis(4-fluorophenyl)methyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The canonical SMILES for (4aR,8aS)-6-[3-[fluoro-bis(4-fluorophenyl)methyl]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(F)(c4ccc(F)cc4)c4ccc(F)cc4)C3)C[C@H]2C1.
What is the InChIKey of (4aR,8aS)-6-[3-[fluoro-bis(4-fluorophenyl)methyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The InChIKey is NMNLNHPJLYZOGB-MWTRTKDXSA-N. The full InChI is InChI=1S/C25H25F3N2O3/c26-20-5-1-17(2-6-20)25(28,18-3-7-21(27)8-4-18)19-13-30(14-19)24(32)29-10-9-23-16(12-29)11-22(31)15-33-23/h1-8,16,19,23H,9-15H2/t16-,23+/m1/s1.
What are the key properties of (4aR,8aS)-6-[3-[fluoro-bis(4-fluorophenyl)methyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
(4aR,8aS)-6-[3-[fluoro-bis(4-fluorophenyl)methyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one has a molecular weight of 458.48 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-[3-[fluoro-bis(4-fluorophenyl)methyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one is sourced from PubChem (CID 159823452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).