trans-(1S,2S)-5-(3,4-difluorophenoxy)-N-hydroxy-2-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexane-1-carboxamide

C25H26F2N2O4 — CID 87530048

IUPACtrans-(1S,2S)-5-(3,4-difluorophenoxy)-N-hydroxy-2-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexane-1-carboxamide
SMILESO=C(NO)[C@H]1CC(Oc2ccc(F)c(F)c2)CC[C@@H]1C(=O)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C25H26F2N2O4/c26-22-9-7-19(15-23(22)27)33-18-6-8-20(21(14-18)24(30)28-32)25(31)29-12-10-17(11-13-29)16-4-2-1-3-5-16/h1-5,7,9-10,15,18,20-21,32H,6,8,11-14H2,(H,28,30)/t18?,20-,21-/m0/s1
InChIKeyHWEJJOCIFDPQDF-LLQWEQGGSA-N
MW456.49 g/mol
LogP3.95
Rot. Bonds5

About trans-(1S,2S)-5-(3,4-difluorophenoxy)-N-hydroxy-2-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexane-1-carboxamide

trans-(1S,2S)-5-(3,4-difluorophenoxy)-N-hydroxy-2-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexane-1-carboxamide (PubChem CID 87530048) has the molecular formula C25H26F2N2O4 and a molecular weight of 456.49 g/mol. Its IUPAC name is trans-(1S,2S)-5-(3,4-difluorophenoxy)-N-hydroxy-2-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-5-(3,4-difluorophenoxy)-N-hydroxy-2-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexane-1-carboxamide
PubChem CID87530048
Molecular FormulaC25H26F2N2O4
Molecular Weight456.49 g/mol
Exact Mass456.19
IUPAC Nametrans-(1S,2S)-5-(3,4-difluorophenoxy)-N-hydroxy-2-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexane-1-carboxamide
SMILESO=C(NO)[C@H]1CC(Oc2ccc(F)c(F)c2)CC[C@@H]1C(=O)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C25H26F2N2O4/c26-22-9-7-19(15-23(22)27)33-18-6-8-20(21(14-18)24(30)28-32)25(31)29-12-10-17(11-13-29)16-4-2-1-3-5-16/h1-5,7,9-10,15,18,20-21,32H,6,8,11-14H2,(H,28,30)/t18?,20-,21-/m0/s1
InChIKeyHWEJJOCIFDPQDF-LLQWEQGGSA-N
XLogP3.95
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 trans-(1S,2S)-5-(3,4-difluorophenoxy)-N-hydroxy-2-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-5-(3,4-difluorophenoxy)-N-hydroxy-2-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexane-1-carboxamide (CID 87530048) is trans-(1S,2S)-5-(3,4-difluorophenoxy)-N-hydroxy-2-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-5-(3,4-difluorophenoxy)-N-hydroxy-2-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-5-(3,4-difluorophenoxy)-N-hydroxy-2-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexane-1-carboxamide is O=C(NO)[C@H]1CC(Oc2ccc(F)c(F)c2)CC[C@@H]1C(=O)N1CC=C(c2ccccc2)CC1.
What is the InChIKey of trans-(1S,2S)-5-(3,4-difluorophenoxy)-N-hydroxy-2-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexane-1-carboxamide?
The InChIKey is HWEJJOCIFDPQDF-LLQWEQGGSA-N. The full InChI is InChI=1S/C25H26F2N2O4/c26-22-9-7-19(15-23(22)27)33-18-6-8-20(21(14-18)24(30)28-32)25(31)29-12-10-17(11-13-29)16-4-2-1-3-5-16/h1-5,7,9-10,15,18,20-21,32H,6,8,11-14H2,(H,28,30)/t18?,20-,21-/m0/s1.
What are the key properties of trans-(1S,2S)-5-(3,4-difluorophenoxy)-N-hydroxy-2-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexane-1-carboxamide?
trans-(1S,2S)-5-(3,4-difluorophenoxy)-N-hydroxy-2-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexane-1-carboxamide has a molecular weight of 456.49 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-5-(3,4-difluorophenoxy)-N-hydroxy-2-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 87530048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).