1-(4-cyanophenyl)-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxyurea

C20H19F3N4O5S — CID 87275486

IUPAC1-(4-cyanophenyl)-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxyurea
SMILESN#Cc1ccc(NC(=O)NOC2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C20H19F3N4O5S/c21-20(22,23)31-16-5-7-18(8-6-16)33(29,30)27-11-9-17(10-12-27)32-26-19(28)25-15-3-1-14(13-24)2-4-15/h1-8,17H,9-12H2,(H2,25,26,28)
InChIKeyXKHLFXKRUDZSKV-UHFFFAOYSA-N
MW484.46 g/mol
LogP3.36
Rot. Bonds6

About 1-(4-cyanophenyl)-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxyurea

1-(4-cyanophenyl)-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxyurea (PubChem CID 87275486) has the molecular formula C20H19F3N4O5S and a molecular weight of 484.46 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxyurea.

Molecular Properties

Compound Name1-(4-cyanophenyl)-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxyurea
PubChem CID87275486
Molecular FormulaC20H19F3N4O5S
Molecular Weight484.46 g/mol
Exact Mass484.10
IUPAC Name1-(4-cyanophenyl)-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxyurea
SMILESN#Cc1ccc(NC(=O)NOC2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C20H19F3N4O5S/c21-20(22,23)31-16-5-7-18(8-6-16)33(29,30)27-11-9-17(10-12-27)32-26-19(28)25-15-3-1-14(13-24)2-4-15/h1-8,17H,9-12H2,(H2,25,26,28)
InChIKeyXKHLFXKRUDZSKV-UHFFFAOYSA-N
XLogP3.36
TPSA120.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.46
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxyphenyl)-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxyurea
CID 87275451
1-(4-methylphenyl)-3-[(3S)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]oxyurea
CID 58235347
1-pyridin-2-yl-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxyurea
CID 44553622
[1-(4-cyanophenyl)sulfonylpiperidin-4-yl] carbamate
CID 175545584
1-(4-fluorophenyl)-3-[1-[1-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-4-yl]oxyurea
CID 87275446
2-(cyclopropylamino)-3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]quinoxaline-6-carbonitrile
CID 90038131
1-(4-tert-butylphenyl)sulfonyl-N-(4-cyanophenyl)piperidine-4-carboxamide
CID 26289870
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 41049422
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-(trifluoromethoxy)benzoate
CID 16526287
(3S,4R)-4-hydroxy-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 135089574
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-cyanobenzoate
CID 2431129
(2R)-2-(4-cyanophenoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 7503277

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxyurea?
The IUPAC name of 1-(4-cyanophenyl)-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxyurea (CID 87275486) is 1-(4-cyanophenyl)-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxyurea.
What is the SMILES notation for 1-(4-cyanophenyl)-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxyurea?
The canonical SMILES for 1-(4-cyanophenyl)-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxyurea is N#Cc1ccc(NC(=O)NOC2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)cc1.
What is the InChIKey of 1-(4-cyanophenyl)-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxyurea?
The InChIKey is XKHLFXKRUDZSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O5S/c21-20(22,23)31-16-5-7-18(8-6-16)33(29,30)27-11-9-17(10-12-27)32-26-19(28)25-15-3-1-14(13-24)2-4-15/h1-8,17H,9-12H2,(H2,25,26,28).
What are the key properties of 1-(4-cyanophenyl)-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxyurea?
1-(4-cyanophenyl)-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxyurea has a molecular weight of 484.46 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanophenyl)-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxyurea is sourced from PubChem (CID 87275486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).