1-ethyl-N-hydroxy-4-[4-[3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propoxy]phenyl]sulfonylpiperidine-4-carboxamide

C26H29F3N4O7S — CID 20620273

IUPAC1-ethyl-N-hydroxy-4-[4-[3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propoxy]phenyl]sulfonylpiperidine-4-carboxamide
SMILESCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(OCCCc3nc(-c4ccc(OC(F)(F)F)cc4)no3)cc2)CC1
InChIInChI=1S/C26H29F3N4O7S/c1-2-33-15-13-25(14-16-33,24(34)31-35)41(36,37)21-11-9-19(10-12-21)38-17-3-4-22-30-23(32-40-22)18-5-7-20(8-6-18)39-26(27,28)29/h5-12,35H,2-4,13-17H2,1H3,(H,31,34)
InChIKeyNVQGQIYFJRAZLX-UHFFFAOYSA-N
MW598.60 g/mol
LogP3.78
Rot. Bonds11

About 1-ethyl-N-hydroxy-4-[4-[3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propoxy]phenyl]sulfonylpiperidine-4-carboxamide

1-ethyl-N-hydroxy-4-[4-[3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propoxy]phenyl]sulfonylpiperidine-4-carboxamide (PubChem CID 20620273) has the molecular formula C26H29F3N4O7S and a molecular weight of 598.60 g/mol. Its IUPAC name is 1-ethyl-N-hydroxy-4-[4-[3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propoxy]phenyl]sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-hydroxy-4-[4-[3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propoxy]phenyl]sulfonylpiperidine-4-carboxamide
PubChem CID20620273
Molecular FormulaC26H29F3N4O7S
Molecular Weight598.60 g/mol
Exact Mass598.17
IUPAC Name1-ethyl-N-hydroxy-4-[4-[3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propoxy]phenyl]sulfonylpiperidine-4-carboxamide
SMILESCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(OCCCc3nc(-c4ccc(OC(F)(F)F)cc4)no3)cc2)CC1
InChIInChI=1S/C26H29F3N4O7S/c1-2-33-15-13-25(14-16-33,24(34)31-35)41(36,37)21-11-9-19(10-12-21)38-17-3-4-22-30-23(32-40-22)18-5-7-20(8-6-18)39-26(27,28)29/h5-12,35H,2-4,13-17H2,1H3,(H,31,34)
InChIKeyNVQGQIYFJRAZLX-UHFFFAOYSA-N
XLogP3.78
TPSA144.09 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.60
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 1-ethyl-N-hydroxy-4-[4-[3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propoxy]phenyl]sulfonylpiperidine-4-carboxamide?
The IUPAC name of 1-ethyl-N-hydroxy-4-[4-[3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propoxy]phenyl]sulfonylpiperidine-4-carboxamide (CID 20620273) is 1-ethyl-N-hydroxy-4-[4-[3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propoxy]phenyl]sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for 1-ethyl-N-hydroxy-4-[4-[3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propoxy]phenyl]sulfonylpiperidine-4-carboxamide?
The canonical SMILES for 1-ethyl-N-hydroxy-4-[4-[3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propoxy]phenyl]sulfonylpiperidine-4-carboxamide is CCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(OCCCc3nc(-c4ccc(OC(F)(F)F)cc4)no3)cc2)CC1.
What is the InChIKey of 1-ethyl-N-hydroxy-4-[4-[3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propoxy]phenyl]sulfonylpiperidine-4-carboxamide?
The InChIKey is NVQGQIYFJRAZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N4O7S/c1-2-33-15-13-25(14-16-33,24(34)31-35)41(36,37)21-11-9-19(10-12-21)38-17-3-4-22-30-23(32-40-22)18-5-7-20(8-6-18)39-26(27,28)29/h5-12,35H,2-4,13-17H2,1H3,(H,31,34).
What are the key properties of 1-ethyl-N-hydroxy-4-[4-[3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propoxy]phenyl]sulfonylpiperidine-4-carboxamide?
1-ethyl-N-hydroxy-4-[4-[3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propoxy]phenyl]sulfonylpiperidine-4-carboxamide has a molecular weight of 598.60 g/mol, XLogP of 3.78, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-hydroxy-4-[4-[3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propoxy]phenyl]sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 20620273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).