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

C23H25F3N2O3 — CID 158524878

IUPAC(4aR,8aS)-6-[4-[2-[2-(trifluoromethyl)phenyl]ethynyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)N3CCC(C#Cc4ccccc4C(F)(F)F)CC3)C[C@H]2C1
InChIInChI=1S/C23H25F3N2O3/c24-23(25,26)20-4-2-1-3-17(20)6-5-16-7-10-27(11-8-16)22(30)28-12-9-21-18(14-28)13-19(29)15-31-21/h1-4,16,18,21H,7-15H2/t18-,21+/m1/s1
InChIKeyHMRBLGOEEQXASG-NQIIRXRSSA-N
MW434.46 g/mol
LogP3.57
Rot. Bonds

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

(4aR,8aS)-6-[4-[2-[2-(trifluoromethyl)phenyl]ethynyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (PubChem CID 158524878) has the molecular formula C23H25F3N2O3 and a molecular weight of 434.46 g/mol. Its IUPAC name is (4aR,8aS)-6-[4-[2-[2-(trifluoromethyl)phenyl]ethynyl]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-[2-(trifluoromethyl)phenyl]ethynyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
PubChem CID158524878
Molecular FormulaC23H25F3N2O3
Molecular Weight434.46 g/mol
Exact Mass434.18
IUPAC Name(4aR,8aS)-6-[4-[2-[2-(trifluoromethyl)phenyl]ethynyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)N3CCC(C#Cc4ccccc4C(F)(F)F)CC3)C[C@H]2C1
InChIInChI=1S/C23H25F3N2O3/c24-23(25,26)20-4-2-1-3-17(20)6-5-16-7-10-27(11-8-16)22(30)28-12-9-21-18(14-28)13-19(29)15-31-21/h1-4,16,18,21H,7-15H2/t18-,21+/m1/s1
InChIKeyHMRBLGOEEQXASG-NQIIRXRSSA-N
XLogP3.57
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-[4-[2-[2-(trifluoromethyl)phenyl]ethynyl]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-[2-(trifluoromethyl)phenyl]ethynyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (CID 158524878) is (4aR,8aS)-6-[4-[2-[2-(trifluoromethyl)phenyl]ethynyl]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-[2-(trifluoromethyl)phenyl]ethynyl]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-[2-(trifluoromethyl)phenyl]ethynyl]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(C#Cc4ccccc4C(F)(F)F)CC3)C[C@H]2C1.
What is the InChIKey of (4aR,8aS)-6-[4-[2-[2-(trifluoromethyl)phenyl]ethynyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The InChIKey is HMRBLGOEEQXASG-NQIIRXRSSA-N. The full InChI is InChI=1S/C23H25F3N2O3/c24-23(25,26)20-4-2-1-3-17(20)6-5-16-7-10-27(11-8-16)22(30)28-12-9-21-18(14-28)13-19(29)15-31-21/h1-4,16,18,21H,7-15H2/t18-,21+/m1/s1.
What are the key properties of (4aR,8aS)-6-[4-[2-[2-(trifluoromethyl)phenyl]ethynyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
(4aR,8aS)-6-[4-[2-[2-(trifluoromethyl)phenyl]ethynyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one has a molecular weight of 434.46 g/mol, XLogP of 3.57, 0 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-[2-(trifluoromethyl)phenyl]ethynyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one is sourced from PubChem (CID 158524878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).