2-hydroxy-N-(oxan-2-yloxy)-2-[2-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfonylphenyl]propanamide

C26H31F3N2O8S — CID 20613392

IUPAC2-hydroxy-N-(oxan-2-yloxy)-2-[2-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfonylphenyl]propanamide
SMILESCC(O)(C(=O)NOC1CCCCO1)c1ccccc1S(=O)(=O)N1CCC(Oc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C26H31F3N2O8S/c1-25(33,24(32)30-39-23-8-4-5-17-36-23)21-6-2-3-7-22(21)40(34,35)31-15-13-19(14-16-31)37-18-9-11-20(12-10-18)38-26(27,28)29/h2-3,6-7,9-12,19,23,33H,4-5,8,13-17H2,1H3,(H,30,32)
InChIKeyAXCQUDDZRMVVSL-UHFFFAOYSA-N
MW588.60 g/mol
LogP3.60
Rot. Bonds9

About 2-hydroxy-N-(oxan-2-yloxy)-2-[2-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfonylphenyl]propanamide

2-hydroxy-N-(oxan-2-yloxy)-2-[2-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfonylphenyl]propanamide (PubChem CID 20613392) has the molecular formula C26H31F3N2O8S and a molecular weight of 588.60 g/mol. Its IUPAC name is 2-hydroxy-N-(oxan-2-yloxy)-2-[2-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfonylphenyl]propanamide.

Molecular Properties

Compound Name2-hydroxy-N-(oxan-2-yloxy)-2-[2-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfonylphenyl]propanamide
PubChem CID20613392
Molecular FormulaC26H31F3N2O8S
Molecular Weight588.60 g/mol
Exact Mass588.18
IUPAC Name2-hydroxy-N-(oxan-2-yloxy)-2-[2-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfonylphenyl]propanamide
SMILESCC(O)(C(=O)NOC1CCCCO1)c1ccccc1S(=O)(=O)N1CCC(Oc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C26H31F3N2O8S/c1-25(33,24(32)30-39-23-8-4-5-17-36-23)21-6-2-3-7-22(21)40(34,35)31-15-13-19(14-16-31)37-18-9-11-20(12-10-18)38-26(27,28)29/h2-3,6-7,9-12,19,23,33H,4-5,8,13-17H2,1H3,(H,30,32)
InChIKeyAXCQUDDZRMVVSL-UHFFFAOYSA-N
XLogP3.60
TPSA123.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.60
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(1,3-benzodioxol-5-yloxy)piperidin-1-yl]sulfonyl-N-(oxan-2-yloxy)benzamide
CID 20613339
3-(hydroxymethyl)-2-methoxy-N-(oxan-2-yloxy)-6-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylbenzamide
CID 21061219
1-(oxan-2-yloxy)-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxylic acid
CID 154300447
1-(oxan-2-yloxy)-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxylate
CID 154300446
2-(hydroxycarbamoyl)-3-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfonylbenzoic acid
CID 20613388
2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylbenzoic acid
CID 20613333
N-(oxan-2-yloxy)-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfinylbenzamide
CID 142096192
N,2-dihydroxy-2-[2-[4-(2-methylphenyl)piperidin-1-yl]sulfonylphenyl]propanamide
CID 142207087
1-(2-methylphenyl)sulfonyl-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
CID 123293205
1-pyridin-2-yl-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxyurea
CID 44553622
N-hydroxy-2-[4-[[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]sulfonylbenzamide
CID 142207294
(oxan-2-yloxyamino)-[2-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]sulfonylphenyl]methanol
CID 162577740

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-(oxan-2-yloxy)-2-[2-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfonylphenyl]propanamide?
The IUPAC name of 2-hydroxy-N-(oxan-2-yloxy)-2-[2-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfonylphenyl]propanamide (CID 20613392) is 2-hydroxy-N-(oxan-2-yloxy)-2-[2-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfonylphenyl]propanamide.
What is the SMILES notation for 2-hydroxy-N-(oxan-2-yloxy)-2-[2-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfonylphenyl]propanamide?
The canonical SMILES for 2-hydroxy-N-(oxan-2-yloxy)-2-[2-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfonylphenyl]propanamide is CC(O)(C(=O)NOC1CCCCO1)c1ccccc1S(=O)(=O)N1CCC(Oc2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 2-hydroxy-N-(oxan-2-yloxy)-2-[2-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfonylphenyl]propanamide?
The InChIKey is AXCQUDDZRMVVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N2O8S/c1-25(33,24(32)30-39-23-8-4-5-17-36-23)21-6-2-3-7-22(21)40(34,35)31-15-13-19(14-16-31)37-18-9-11-20(12-10-18)38-26(27,28)29/h2-3,6-7,9-12,19,23,33H,4-5,8,13-17H2,1H3,(H,30,32).
What are the key properties of 2-hydroxy-N-(oxan-2-yloxy)-2-[2-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfonylphenyl]propanamide?
2-hydroxy-N-(oxan-2-yloxy)-2-[2-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfonylphenyl]propanamide has a molecular weight of 588.60 g/mol, XLogP of 3.60, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-(oxan-2-yloxy)-2-[2-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfonylphenyl]propanamide is sourced from PubChem (CID 20613392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).