(4aR,8aS)-6-[4-[(2,4-difluorophenoxy)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one

C21H26F2N2O4 — CID 160752782

IUPAC(4aR,8aS)-6-[4-[(2,4-difluorophenoxy)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)N3CCC(COc4ccc(F)cc4F)CC3)C[C@H]2C1
InChIInChI=1S/C21H26F2N2O4/c22-16-1-2-20(18(23)10-16)28-12-14-3-6-24(7-4-14)21(27)25-8-5-19-15(11-25)9-17(26)13-29-19/h1-2,10,14-15,19H,3-9,11-13H2/t15-,19+/m1/s1
InChIKeyRXAUOYDSFMWTMK-BEFAXECRSA-N
MW408.45 g/mol
LogP2.86
Rot. Bonds3

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

(4aR,8aS)-6-[4-[(2,4-difluorophenoxy)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (PubChem CID 160752782) has the molecular formula C21H26F2N2O4 and a molecular weight of 408.45 g/mol. Its IUPAC name is (4aR,8aS)-6-[4-[(2,4-difluorophenoxy)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one.

Molecular Properties

Compound Name(4aR,8aS)-6-[4-[(2,4-difluorophenoxy)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
PubChem CID160752782
Molecular FormulaC21H26F2N2O4
Molecular Weight408.45 g/mol
Exact Mass408.19
IUPAC Name(4aR,8aS)-6-[4-[(2,4-difluorophenoxy)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)N3CCC(COc4ccc(F)cc4F)CC3)C[C@H]2C1
InChIInChI=1S/C21H26F2N2O4/c22-16-1-2-20(18(23)10-16)28-12-14-3-6-24(7-4-14)21(27)25-8-5-19-15(11-25)9-17(26)13-29-19/h1-2,10,14-15,19H,3-9,11-13H2/t15-,19+/m1/s1
InChIKeyRXAUOYDSFMWTMK-BEFAXECRSA-N
XLogP2.86
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aR,8aS)-6-[4-[(2,4-difluorophenoxy)methyl]piperidine-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-[4-[(2,4-difluorophenoxy)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The IUPAC name of (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) is (4aR,8aS)-6-[4-[(2,4-difluorophenoxy)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one.
What is the SMILES notation for (4aR,8aS)-6-[4-[(2,4-difluorophenoxy)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The canonical SMILES for (4aR,8aS)-6-[4-[(2,4-difluorophenoxy)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one is O=C1CO[C@H]2CCN(C(=O)N3CCC(COc4ccc(F)cc4F)CC3)C[C@H]2C1.
What is the InChIKey of (4aR,8aS)-6-[4-[(2,4-difluorophenoxy)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The InChIKey is RXAUOYDSFMWTMK-BEFAXECRSA-N. The full InChI is InChI=1S/C21H26F2N2O4/c22-16-1-2-20(18(23)10-16)28-12-14-3-6-24(7-4-14)21(27)25-8-5-19-15(11-25)9-17(26)13-29-19/h1-2,10,14-15,19H,3-9,11-13H2/t15-,19+/m1/s1.
What are the key properties of (4aR,8aS)-6-[4-[(2,4-difluorophenoxy)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
(4aR,8aS)-6-[4-[(2,4-difluorophenoxy)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one has a molecular weight of 408.45 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-[4-[(2,4-difluorophenoxy)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one is sourced from PubChem (CID 160752782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).