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

C22H25F5N2O3 — CID 157184033

IUPAC(4aR,8aS)-6-[4-[[2,6-difluoro-4-(trifluoromethyl)phenyl]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(Cc4c(F)cc(C(F)(F)F)cc4F)CC3)C[C@H]2C1
InChIInChI=1S/C22H25F5N2O3/c23-18-9-15(22(25,26)27)10-19(24)17(18)7-13-1-4-28(5-2-13)21(31)29-6-3-20-14(11-29)8-16(30)12-32-20/h9-10,13-14,20H,1-8,11-12H2/t14-,20+/m1/s1
InChIKeyAOXANYIJPRBNNX-VLIAUNLRSA-N
MW460.44 g/mol
LogP4.04
Rot. Bonds2

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

(4aR,8aS)-6-[4-[[2,6-difluoro-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (PubChem CID 157184033) has the molecular formula C22H25F5N2O3 and a molecular weight of 460.44 g/mol. Its IUPAC name is (4aR,8aS)-6-[4-[[2,6-difluoro-4-(trifluoromethyl)phenyl]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-[[2,6-difluoro-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
PubChem CID157184033
Molecular FormulaC22H25F5N2O3
Molecular Weight460.44 g/mol
Exact Mass460.18
IUPAC Name(4aR,8aS)-6-[4-[[2,6-difluoro-4-(trifluoromethyl)phenyl]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(Cc4c(F)cc(C(F)(F)F)cc4F)CC3)C[C@H]2C1
InChIInChI=1S/C22H25F5N2O3/c23-18-9-15(22(25,26)27)10-19(24)17(18)7-13-1-4-28(5-2-13)21(31)29-6-3-20-14(11-29)8-16(30)12-32-20/h9-10,13-14,20H,1-8,11-12H2/t14-,20+/m1/s1
InChIKeyAOXANYIJPRBNNX-VLIAUNLRSA-N
XLogP4.04
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.44
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aR,8aS)-6-[4-[[2,6-difluoro-4-(trifluoromethyl)phenyl]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-[[2,6-difluoro-4-(trifluoromethyl)phenyl]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-[[2,6-difluoro-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (CID 157184033) is (4aR,8aS)-6-[4-[[2,6-difluoro-4-(trifluoromethyl)phenyl]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-[[2,6-difluoro-4-(trifluoromethyl)phenyl]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-[[2,6-difluoro-4-(trifluoromethyl)phenyl]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(Cc4c(F)cc(C(F)(F)F)cc4F)CC3)C[C@H]2C1.
What is the InChIKey of (4aR,8aS)-6-[4-[[2,6-difluoro-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The InChIKey is AOXANYIJPRBNNX-VLIAUNLRSA-N. The full InChI is InChI=1S/C22H25F5N2O3/c23-18-9-15(22(25,26)27)10-19(24)17(18)7-13-1-4-28(5-2-13)21(31)29-6-3-20-14(11-29)8-16(30)12-32-20/h9-10,13-14,20H,1-8,11-12H2/t14-,20+/m1/s1.
What are the key properties of (4aR,8aS)-6-[4-[[2,6-difluoro-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
(4aR,8aS)-6-[4-[[2,6-difluoro-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one has a molecular weight of 460.44 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-[4-[[2,6-difluoro-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one is sourced from PubChem (CID 157184033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).