N-hydroxy-4-[4-[5-(2,2,2-trifluoroethoxy)pentyl]piperidin-1-yl]sulfinyloxane-4-carboxamide

C18H31F3N2O5S — CID 142825223

IUPACN-hydroxy-4-[4-[5-(2,2,2-trifluoroethoxy)pentyl]piperidin-1-yl]sulfinyloxane-4-carboxamide
SMILESO=C(NO)C1(S(=O)N2CCC(CCCCCOCC(F)(F)F)CC2)CCOCC1
InChIInChI=1S/C18H31F3N2O5S/c19-18(20,21)14-28-11-3-1-2-4-15-5-9-23(10-6-15)29(26)17(16(24)22-25)7-12-27-13-8-17/h15,25H,1-14H2,(H,22,24)
InChIKeyWQQCOSVDMLHAAJ-UHFFFAOYSA-N
MW444.52 g/mol
LogP2.56
Rot. Bonds10

About N-hydroxy-4-[4-[5-(2,2,2-trifluoroethoxy)pentyl]piperidin-1-yl]sulfinyloxane-4-carboxamide

N-hydroxy-4-[4-[5-(2,2,2-trifluoroethoxy)pentyl]piperidin-1-yl]sulfinyloxane-4-carboxamide (PubChem CID 142825223) has the molecular formula C18H31F3N2O5S and a molecular weight of 444.52 g/mol. Its IUPAC name is N-hydroxy-4-[4-[5-(2,2,2-trifluoroethoxy)pentyl]piperidin-1-yl]sulfinyloxane-4-carboxamide.

Molecular Properties

Compound NameN-hydroxy-4-[4-[5-(2,2,2-trifluoroethoxy)pentyl]piperidin-1-yl]sulfinyloxane-4-carboxamide
PubChem CID142825223
Molecular FormulaC18H31F3N2O5S
Molecular Weight444.52 g/mol
Exact Mass444.19
IUPAC NameN-hydroxy-4-[4-[5-(2,2,2-trifluoroethoxy)pentyl]piperidin-1-yl]sulfinyloxane-4-carboxamide
SMILESO=C(NO)C1(S(=O)N2CCC(CCCCCOCC(F)(F)F)CC2)CCOCC1
InChIInChI=1S/C18H31F3N2O5S/c19-18(20,21)14-28-11-3-1-2-4-15-5-9-23(10-6-15)29(26)17(16(24)22-25)7-12-27-13-8-17/h15,25H,1-14H2,(H,22,24)
InChIKeyWQQCOSVDMLHAAJ-UHFFFAOYSA-N
XLogP2.56
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-hydroxy-4-[4-[5-(2,2,2-trifluoroethoxy)pentyl]piperidin-1-yl]sulfinyloxane-4-carboxamide?
The IUPAC name of N-hydroxy-4-[4-[5-(2,2,2-trifluoroethoxy)pentyl]piperidin-1-yl]sulfinyloxane-4-carboxamide (CID 142825223) is N-hydroxy-4-[4-[5-(2,2,2-trifluoroethoxy)pentyl]piperidin-1-yl]sulfinyloxane-4-carboxamide.
What is the SMILES notation for N-hydroxy-4-[4-[5-(2,2,2-trifluoroethoxy)pentyl]piperidin-1-yl]sulfinyloxane-4-carboxamide?
The canonical SMILES for N-hydroxy-4-[4-[5-(2,2,2-trifluoroethoxy)pentyl]piperidin-1-yl]sulfinyloxane-4-carboxamide is O=C(NO)C1(S(=O)N2CCC(CCCCCOCC(F)(F)F)CC2)CCOCC1.
What is the InChIKey of N-hydroxy-4-[4-[5-(2,2,2-trifluoroethoxy)pentyl]piperidin-1-yl]sulfinyloxane-4-carboxamide?
The InChIKey is WQQCOSVDMLHAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31F3N2O5S/c19-18(20,21)14-28-11-3-1-2-4-15-5-9-23(10-6-15)29(26)17(16(24)22-25)7-12-27-13-8-17/h15,25H,1-14H2,(H,22,24).
What are the key properties of N-hydroxy-4-[4-[5-(2,2,2-trifluoroethoxy)pentyl]piperidin-1-yl]sulfinyloxane-4-carboxamide?
N-hydroxy-4-[4-[5-(2,2,2-trifluoroethoxy)pentyl]piperidin-1-yl]sulfinyloxane-4-carboxamide has a molecular weight of 444.52 g/mol, XLogP of 2.56, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[4-[5-(2,2,2-trifluoroethoxy)pentyl]piperidin-1-yl]sulfinyloxane-4-carboxamide is sourced from PubChem (CID 142825223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).