(2S,3S,5S)-5-(3,5-difluorophenoxy)-N-hydroxy-N-methyl-2-(4-phenyl-1,2,3,6-tetrahydropyridine-2-carbonyl)piperidine-3-carboxamide

C25H27F2N3O4 — CID 87928577

IUPAC(2S,3S,5S)-5-(3,5-difluorophenoxy)-N-hydroxy-N-methyl-2-(4-phenyl-1,2,3,6-tetrahydropyridine-2-carbonyl)piperidine-3-carboxamide
SMILESCN(O)C(=O)[C@H]1C[C@H](Oc2cc(F)cc(F)c2)CN[C@@H]1C(=O)C1CC(c2ccccc2)=CCN1
InChIInChI=1S/C25H27F2N3O4/c1-30(33)25(32)21-13-20(34-19-11-17(26)10-18(27)12-19)14-29-23(21)24(31)22-9-16(7-8-28-22)15-5-3-2-4-6-15/h2-7,10-12,20-23,28-29,33H,8-9,13-14H2,1H3/t20-,21-,22?,23-/m0/s1
InChIKeyCJRIVZPEZDEFLG-WUTAMTCCSA-N
MW471.50 g/mol
LogP2.55
Rot. Bonds6

About (2S,3S,5S)-5-(3,5-difluorophenoxy)-N-hydroxy-N-methyl-2-(4-phenyl-1,2,3,6-tetrahydropyridine-2-carbonyl)piperidine-3-carboxamide

(2S,3S,5S)-5-(3,5-difluorophenoxy)-N-hydroxy-N-methyl-2-(4-phenyl-1,2,3,6-tetrahydropyridine-2-carbonyl)piperidine-3-carboxamide (PubChem CID 87928577) has the molecular formula C25H27F2N3O4 and a molecular weight of 471.50 g/mol. Its IUPAC name is (2S,3S,5S)-5-(3,5-difluorophenoxy)-N-hydroxy-N-methyl-2-(4-phenyl-1,2,3,6-tetrahydropyridine-2-carbonyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(2S,3S,5S)-5-(3,5-difluorophenoxy)-N-hydroxy-N-methyl-2-(4-phenyl-1,2,3,6-tetrahydropyridine-2-carbonyl)piperidine-3-carboxamide
PubChem CID87928577
Molecular FormulaC25H27F2N3O4
Molecular Weight471.50 g/mol
Exact Mass471.20
IUPAC Name(2S,3S,5S)-5-(3,5-difluorophenoxy)-N-hydroxy-N-methyl-2-(4-phenyl-1,2,3,6-tetrahydropyridine-2-carbonyl)piperidine-3-carboxamide
SMILESCN(O)C(=O)[C@H]1C[C@H](Oc2cc(F)cc(F)c2)CN[C@@H]1C(=O)C1CC(c2ccccc2)=CCN1
InChIInChI=1S/C25H27F2N3O4/c1-30(33)25(32)21-13-20(34-19-11-17(26)10-18(27)12-19)14-29-23(21)24(31)22-9-16(7-8-28-22)15-5-3-2-4-6-15/h2-7,10-12,20-23,28-29,33H,8-9,13-14H2,1H3/t20-,21-,22?,23-/m0/s1
InChIKeyCJRIVZPEZDEFLG-WUTAMTCCSA-N
XLogP2.55
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.50
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,5S)-5-(3,5-difluorophenoxy)-N-hydroxy-N-methyl-2-(4-phenyl-1,2,3,6-tetrahydropyridine-2-carbonyl)piperidine-3-carboxamide?
The IUPAC name of (2S,3S,5S)-5-(3,5-difluorophenoxy)-N-hydroxy-N-methyl-2-(4-phenyl-1,2,3,6-tetrahydropyridine-2-carbonyl)piperidine-3-carboxamide (CID 87928577) is (2S,3S,5S)-5-(3,5-difluorophenoxy)-N-hydroxy-N-methyl-2-(4-phenyl-1,2,3,6-tetrahydropyridine-2-carbonyl)piperidine-3-carboxamide.
What is the SMILES notation for (2S,3S,5S)-5-(3,5-difluorophenoxy)-N-hydroxy-N-methyl-2-(4-phenyl-1,2,3,6-tetrahydropyridine-2-carbonyl)piperidine-3-carboxamide?
The canonical SMILES for (2S,3S,5S)-5-(3,5-difluorophenoxy)-N-hydroxy-N-methyl-2-(4-phenyl-1,2,3,6-tetrahydropyridine-2-carbonyl)piperidine-3-carboxamide is CN(O)C(=O)[C@H]1C[C@H](Oc2cc(F)cc(F)c2)CN[C@@H]1C(=O)C1CC(c2ccccc2)=CCN1.
What is the InChIKey of (2S,3S,5S)-5-(3,5-difluorophenoxy)-N-hydroxy-N-methyl-2-(4-phenyl-1,2,3,6-tetrahydropyridine-2-carbonyl)piperidine-3-carboxamide?
The InChIKey is CJRIVZPEZDEFLG-WUTAMTCCSA-N. The full InChI is InChI=1S/C25H27F2N3O4/c1-30(33)25(32)21-13-20(34-19-11-17(26)10-18(27)12-19)14-29-23(21)24(31)22-9-16(7-8-28-22)15-5-3-2-4-6-15/h2-7,10-12,20-23,28-29,33H,8-9,13-14H2,1H3/t20-,21-,22?,23-/m0/s1.
What are the key properties of (2S,3S,5S)-5-(3,5-difluorophenoxy)-N-hydroxy-N-methyl-2-(4-phenyl-1,2,3,6-tetrahydropyridine-2-carbonyl)piperidine-3-carboxamide?
(2S,3S,5S)-5-(3,5-difluorophenoxy)-N-hydroxy-N-methyl-2-(4-phenyl-1,2,3,6-tetrahydropyridine-2-carbonyl)piperidine-3-carboxamide has a molecular weight of 471.50 g/mol, XLogP of 2.55, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5S)-5-(3,5-difluorophenoxy)-N-hydroxy-N-methyl-2-(4-phenyl-1,2,3,6-tetrahydropyridine-2-carbonyl)piperidine-3-carboxamide is sourced from PubChem (CID 87928577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).