(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

C25H31F3N2O3 — CID 160792752

IUPAC(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
SMILESO=C1CO[C@H]2CCN(C(=O)N3CCC(Cc4ccc(C(F)(F)F)cc4C4CC4)CC3)C[C@H]2C1
InChIInChI=1S/C25H31F3N2O3/c26-25(27,28)20-4-3-18(22(13-20)17-1-2-17)11-16-5-8-29(9-6-16)24(32)30-10-7-23-19(14-30)12-21(31)15-33-23/h3-4,13,16-17,19,23H,1-2,5-12,14-15H2/t19-,23+/m1/s1
InChIKeySCAPDPIKUXTTDG-XXBNENTESA-N
MW464.53 g/mol
LogP4.64
Rot. Bonds3

About (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

(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 (PubChem CID 160792752) has the molecular formula C25H31F3N2O3 and a molecular weight of 464.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID160792752
Molecular FormulaC25H31F3N2O3
Molecular Weight464.53 g/mol
Exact Mass464.23
IUPAC Name(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
SMILESO=C1CO[C@H]2CCN(C(=O)N3CCC(Cc4ccc(C(F)(F)F)cc4C4CC4)CC3)C[C@H]2C1
InChIInChI=1S/C25H31F3N2O3/c26-25(27,28)20-4-3-18(22(13-20)17-1-2-17)11-16-5-8-29(9-6-16)24(32)30-10-7-23-19(14-30)12-21(31)15-33-23/h3-4,13,16-17,19,23H,1-2,5-12,14-15H2/t19-,23+/m1/s1
InChIKeySCAPDPIKUXTTDG-XXBNENTESA-N
XLogP4.64
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1CO[C@H]2CCN(C(=O)N3CCC(Cc4ccc(C(F)(F)F)cc4C4CC4)CC3)C[C@H]2C1.
What is the InChIKey of (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?
The InChIKey is SCAPDPIKUXTTDG-XXBNENTESA-N. The full InChI is InChI=1S/C25H31F3N2O3/c26-25(27,28)20-4-3-18(22(13-20)17-1-2-17)11-16-5-8-29(9-6-16)24(32)30-10-7-23-19(14-30)12-21(31)15-33-23/h3-4,13,16-17,19,23H,1-2,5-12,14-15H2/t19-,23+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 464.53 g/mol, XLogP of 4.64, 3 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-cyclopropyl-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 160792752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).