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

C20H22F3N3O6S — CID 87275451

IUPAC1-(4-methoxyphenyl)-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxyurea
SMILESCOc1ccc(NC(=O)NOC2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C20H22F3N3O6S/c1-30-15-4-2-14(3-5-15)24-19(27)25-32-17-10-12-26(13-11-17)33(28,29)18-8-6-16(7-9-18)31-20(21,22)23/h2-9,17H,10-13H2,1H3,(H2,24,25,27)
InChIKeyUXTWMRMKNLWCKA-UHFFFAOYSA-N
MW489.47 g/mol
LogP3.50
Rot. Bonds7

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

1-(4-methoxyphenyl)-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxyurea (PubChem CID 87275451) has the molecular formula C20H22F3N3O6S and a molecular weight of 489.47 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxyurea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxyurea
PubChem CID87275451
Molecular FormulaC20H22F3N3O6S
Molecular Weight489.47 g/mol
Exact Mass489.12
IUPAC Name1-(4-methoxyphenyl)-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxyurea
SMILESCOc1ccc(NC(=O)NOC2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C20H22F3N3O6S/c1-30-15-4-2-14(3-5-15)24-19(27)25-32-17-10-12-26(13-11-17)33(28,29)18-8-6-16(7-9-18)31-20(21,22)23/h2-9,17H,10-13H2,1H3,(H2,24,25,27)
InChIKeyUXTWMRMKNLWCKA-UHFFFAOYSA-N
XLogP3.50
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.47
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(4-methoxyphenyl)-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxyurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-cyanophenyl)-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxyurea
CID 87275486
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
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 26203941
1-(4-fluorophenyl)-3-[1-[1-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-4-yl]oxyurea
CID 87275446
1-(4-fluorophenyl)sulfonyl-N-(4-methoxyphenyl)piperidine-4-carboxamide
CID 1327450
N-(4-methoxyphenyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carboxamide
CID 6470039
ethyl (Z)-3-methoxy-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]prop-2-enoate
CID 140660182
N-[4-[4-(4-methoxybenzoyl)piperidin-1-yl]sulfonylphenyl]acetamide
CID 16608359
1-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxypentan-2-one
CID 58235378
N-(4-fluorophenyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carboxamide
CID 6468041
methyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 737721

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxyurea?
The IUPAC name of 1-(4-methoxyphenyl)-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxyurea (CID 87275451) is 1-(4-methoxyphenyl)-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxyurea.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxyurea?
The canonical SMILES for 1-(4-methoxyphenyl)-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxyurea is COc1ccc(NC(=O)NOC2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxyurea?
The InChIKey is UXTWMRMKNLWCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O6S/c1-30-15-4-2-14(3-5-15)24-19(27)25-32-17-10-12-26(13-11-17)33(28,29)18-8-6-16(7-9-18)31-20(21,22)23/h2-9,17H,10-13H2,1H3,(H2,24,25,27).
What are the key properties of 1-(4-methoxyphenyl)-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxyurea?
1-(4-methoxyphenyl)-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxyurea has a molecular weight of 489.47 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxyurea is sourced from PubChem (CID 87275451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).