3-(hydroxymethyl)-2-methoxy-N-(oxan-2-yloxy)-6-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylbenzamide

C26H31F3N2O8S — CID 21061219

IUPAC3-(hydroxymethyl)-2-methoxy-N-(oxan-2-yloxy)-6-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylbenzamide
SMILESCOc1c(CO)ccc(S(=O)(=O)N2CCC(Oc3ccc(C(F)(F)F)cc3)CC2)c1C(=O)NOC1CCCCO1
InChIInChI=1S/C26H31F3N2O8S/c1-36-24-17(16-32)5-10-21(23(24)25(33)30-39-22-4-2-3-15-37-22)40(34,35)31-13-11-20(12-14-31)38-19-8-6-18(7-9-19)26(27,28)29/h5-10,20,22,32H,2-4,11-16H2,1H3,(H,30,33)
InChIKeyFBWHWVPQBXMOCA-UHFFFAOYSA-N
MW588.60 g/mol
LogP3.63
Rot. Bonds9

About 3-(hydroxymethyl)-2-methoxy-N-(oxan-2-yloxy)-6-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylbenzamide

3-(hydroxymethyl)-2-methoxy-N-(oxan-2-yloxy)-6-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylbenzamide (PubChem CID 21061219) has the molecular formula C26H31F3N2O8S and a molecular weight of 588.60 g/mol. Its IUPAC name is 3-(hydroxymethyl)-2-methoxy-N-(oxan-2-yloxy)-6-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylbenzamide.

Molecular Properties

Compound Name3-(hydroxymethyl)-2-methoxy-N-(oxan-2-yloxy)-6-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylbenzamide
PubChem CID21061219
Molecular FormulaC26H31F3N2O8S
Molecular Weight588.60 g/mol
Exact Mass588.18
IUPAC Name3-(hydroxymethyl)-2-methoxy-N-(oxan-2-yloxy)-6-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylbenzamide
SMILESCOc1c(CO)ccc(S(=O)(=O)N2CCC(Oc3ccc(C(F)(F)F)cc3)CC2)c1C(=O)NOC1CCCCO1
InChIInChI=1S/C26H31F3N2O8S/c1-36-24-17(16-32)5-10-21(23(24)25(33)30-39-22-4-2-3-15-37-22)40(34,35)31-13-11-20(12-14-31)38-19-8-6-18(7-9-19)26(27,28)29/h5-10,20,22,32H,2-4,11-16H2,1H3,(H,30,33)
InChIKeyFBWHWVPQBXMOCA-UHFFFAOYSA-N
XLogP3.63
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 ≤ 53.63
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-chloro-N-(oxan-2-yloxy)-6-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylbenzamide;N-hydroxy-2,3-dimethoxy-6-[4-[4-(2-methoxyphenyl)phenoxy]piperidin-1-yl]sulfonylbenzamide;N-hydroxy-2,3-dimethoxy-6-(4-phenylsulfanylpiperidin-1-yl)sulfonylbenzamide;N-hydroxy-2-(2-methoxyethoxy)-6-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylbenzamide;N-(oxan-2-yloxy)-2-(4-pyridin-4-yloxypiperidin-1-yl)sulfonylbenzamide
CID 158527798
2-hydroxy-N-(oxan-2-yloxy)-2-[2-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfonylphenyl]propanamide
CID 20613392
N-(oxan-2-yloxy)-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfinylbenzamide
CID 142096192
2-[4-(1,3-benzodioxol-5-yloxy)piperidin-1-yl]sulfonyl-N-(oxan-2-yloxy)benzamide
CID 20613339
2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylbenzoic acid
CID 20613333
(oxan-2-yloxyamino)-[2-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]sulfonylphenyl]methanol
CID 162577740
1-N-[2-(dimethylamino)ethyl]-2-N-hydroxy-3-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylbenzene-1,2-dicarboxamide
CID 20613481
ethane;N-(oxan-2-yloxy)-2-(4-pyridin-4-yloxypiperidin-1-yl)sulfanylbenzamide
CID 142096208
2-(4-methoxyphenyl)-N-[(2R)-oxan-2-yl]oxyacetamide
CID 94817277
4-[4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]piperidin-1-yl]sulfonyloxane-4-carboxylic acid
CID 18723195
ethane;2-methoxyethyl (2R)-4-[4-(4-chlorophenoxy)piperidin-1-yl]sulfonyl-2-ethyl-5-(oxan-2-yloxycarbamoyl)piperazine-1-carboxylate
CID 169209252
3,4,5-trimethoxy-N-(oxan-2-yloxy)benzamide
CID 51103131

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-2-methoxy-N-(oxan-2-yloxy)-6-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylbenzamide?
The IUPAC name of 3-(hydroxymethyl)-2-methoxy-N-(oxan-2-yloxy)-6-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylbenzamide (CID 21061219) is 3-(hydroxymethyl)-2-methoxy-N-(oxan-2-yloxy)-6-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylbenzamide.
What is the SMILES notation for 3-(hydroxymethyl)-2-methoxy-N-(oxan-2-yloxy)-6-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylbenzamide?
The canonical SMILES for 3-(hydroxymethyl)-2-methoxy-N-(oxan-2-yloxy)-6-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylbenzamide is COc1c(CO)ccc(S(=O)(=O)N2CCC(Oc3ccc(C(F)(F)F)cc3)CC2)c1C(=O)NOC1CCCCO1.
What is the InChIKey of 3-(hydroxymethyl)-2-methoxy-N-(oxan-2-yloxy)-6-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylbenzamide?
The InChIKey is FBWHWVPQBXMOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N2O8S/c1-36-24-17(16-32)5-10-21(23(24)25(33)30-39-22-4-2-3-15-37-22)40(34,35)31-13-11-20(12-14-31)38-19-8-6-18(7-9-19)26(27,28)29/h5-10,20,22,32H,2-4,11-16H2,1H3,(H,30,33).
What are the key properties of 3-(hydroxymethyl)-2-methoxy-N-(oxan-2-yloxy)-6-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylbenzamide?
3-(hydroxymethyl)-2-methoxy-N-(oxan-2-yloxy)-6-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylbenzamide has a molecular weight of 588.60 g/mol, XLogP of 3.63, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-2-methoxy-N-(oxan-2-yloxy)-6-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 21061219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).