N-hydroxy-1-(2-hydroxyethyl)-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide

C21H23F3N2O7S — CID 22707860

IUPACN-hydroxy-1-(2-hydroxyethyl)-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide
SMILESO=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCN(CCO)CC1
InChIInChI=1S/C21H23F3N2O7S/c22-21(23,24)33-17-3-1-15(2-4-17)32-16-5-7-18(8-6-16)34(30,31)20(19(28)25-29)9-11-26(12-10-20)13-14-27/h1-8,27,29H,9-14H2,(H,25,28)
InChIKeyOMFMQXSBXJDRCB-UHFFFAOYSA-N
MW504.48 g/mol
LogP2.48
Rot. Bonds8

About N-hydroxy-1-(2-hydroxyethyl)-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide

N-hydroxy-1-(2-hydroxyethyl)-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide (PubChem CID 22707860) has the molecular formula C21H23F3N2O7S and a molecular weight of 504.48 g/mol. Its IUPAC name is N-hydroxy-1-(2-hydroxyethyl)-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-hydroxy-1-(2-hydroxyethyl)-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide
PubChem CID22707860
Molecular FormulaC21H23F3N2O7S
Molecular Weight504.48 g/mol
Exact Mass504.12
IUPAC NameN-hydroxy-1-(2-hydroxyethyl)-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide
SMILESO=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCN(CCO)CC1
InChIInChI=1S/C21H23F3N2O7S/c22-21(23,24)33-17-3-1-15(2-4-17)32-16-5-7-18(8-6-16)34(30,31)20(19(28)25-29)9-11-26(12-10-20)13-14-27/h1-8,27,29H,9-14H2,(H,25,28)
InChIKeyOMFMQXSBXJDRCB-UHFFFAOYSA-N
XLogP2.48
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.48
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 N-hydroxy-1-(2-hydroxyethyl)-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-hydroxy-1-(2-hydroxyethyl)-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide (CID 22707860) is N-hydroxy-1-(2-hydroxyethyl)-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-hydroxy-1-(2-hydroxyethyl)-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-hydroxy-1-(2-hydroxyethyl)-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide is O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCN(CCO)CC1.
What is the InChIKey of N-hydroxy-1-(2-hydroxyethyl)-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide?
The InChIKey is OMFMQXSBXJDRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O7S/c22-21(23,24)33-17-3-1-15(2-4-17)32-16-5-7-18(8-6-16)34(30,31)20(19(28)25-29)9-11-26(12-10-20)13-14-27/h1-8,27,29H,9-14H2,(H,25,28).
What are the key properties of N-hydroxy-1-(2-hydroxyethyl)-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide?
N-hydroxy-1-(2-hydroxyethyl)-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide has a molecular weight of 504.48 g/mol, XLogP of 2.48, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-1-(2-hydroxyethyl)-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 22707860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).