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

C21H25F3N2O4 — CID 160848294

IUPAC(4aR,8aS)-6-[4-[3-(trifluoromethyl)phenoxy]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)N3CCC(Oc4cccc(C(F)(F)F)c4)CC3)C[C@H]2C1
InChIInChI=1S/C21H25F3N2O4/c22-21(23,24)15-2-1-3-18(11-15)30-17-4-7-25(8-5-17)20(28)26-9-6-19-14(12-26)10-16(27)13-29-19/h1-3,11,14,17,19H,4-10,12-13H2/t14-,19+/m1/s1
InChIKeySIXVHLNNAMBLHR-KUHUBIRLSA-N
MW426.44 g/mol
LogP3.35
Rot. Bonds2

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

(4aR,8aS)-6-[4-[3-(trifluoromethyl)phenoxy]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (PubChem CID 160848294) has the molecular formula C21H25F3N2O4 and a molecular weight of 426.44 g/mol. Its IUPAC name is (4aR,8aS)-6-[4-[3-(trifluoromethyl)phenoxy]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one.

Molecular Properties

Compound Name(4aR,8aS)-6-[4-[3-(trifluoromethyl)phenoxy]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
PubChem CID160848294
Molecular FormulaC21H25F3N2O4
Molecular Weight426.44 g/mol
Exact Mass426.18
IUPAC Name(4aR,8aS)-6-[4-[3-(trifluoromethyl)phenoxy]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)N3CCC(Oc4cccc(C(F)(F)F)c4)CC3)C[C@H]2C1
InChIInChI=1S/C21H25F3N2O4/c22-21(23,24)15-2-1-3-18(11-15)30-17-4-7-25(8-5-17)20(28)26-9-6-19-14(12-26)10-16(27)13-29-19/h1-3,11,14,17,19H,4-10,12-13H2/t14-,19+/m1/s1
InChIKeySIXVHLNNAMBLHR-KUHUBIRLSA-N
XLogP3.35
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aR,8aS)-6-[4-[3-(trifluoromethyl)phenoxy]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one with MolForge

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Related Compounds

(4aR,8aS)-6-[3-(4-cyclopentyloxyphenyl)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
CID 158781541
(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-[[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-[3-[[3-(trifluoromethoxy)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
CID 157070541
(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
2-amino-1-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]ethanone
CID 66591548
(4aR,8aS)-6-[3-(3-bromophenyl)pyrrolidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
CID 159636574
(2R)-2-hydroxy-1-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-1-one
CID 70722941
(4aR,8aS)-6-(3-phenylazetidine-1-carbonyl)-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
CID 161180636
2-morpholin-2-yl-1-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]ethanone
CID 70714144
(4aR,8aS)-6-[3-[[4-chloro-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
CID 162161439

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-[4-[3-(trifluoromethyl)phenoxy]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The IUPAC name of (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) is (4aR,8aS)-6-[4-[3-(trifluoromethyl)phenoxy]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-[3-(trifluoromethyl)phenoxy]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The canonical SMILES for (4aR,8aS)-6-[4-[3-(trifluoromethyl)phenoxy]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(Oc4cccc(C(F)(F)F)c4)CC3)C[C@H]2C1.
What is the InChIKey of (4aR,8aS)-6-[4-[3-(trifluoromethyl)phenoxy]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The InChIKey is SIXVHLNNAMBLHR-KUHUBIRLSA-N. The full InChI is InChI=1S/C21H25F3N2O4/c22-21(23,24)15-2-1-3-18(11-15)30-17-4-7-25(8-5-17)20(28)26-9-6-19-14(12-26)10-16(27)13-29-19/h1-3,11,14,17,19H,4-10,12-13H2/t14-,19+/m1/s1.
What are the key properties of (4aR,8aS)-6-[4-[3-(trifluoromethyl)phenoxy]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
(4aR,8aS)-6-[4-[3-(trifluoromethyl)phenoxy]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one has a molecular weight of 426.44 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-[4-[3-(trifluoromethyl)phenoxy]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one is sourced from PubChem (CID 160848294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).