1-butyl-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea

C16H22F3N3O4S — CID 76710604

IUPAC1-butyl-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea
SMILESCCCCNC(=O)NOC1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C16H22F3N3O4S/c1-2-3-8-20-15(23)21-26-13-7-9-22(11-13)27(24,25)14-6-4-5-12(10-14)16(17,18)19/h4-6,10,13H,2-3,7-9,11H2,1H3,(H2,20,21,23)
InChIKeyCYQRAYRXTAYZSN-UHFFFAOYSA-N
MW409.43 g/mol
LogP2.50
Rot. Bonds7

About 1-butyl-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea

1-butyl-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea (PubChem CID 76710604) has the molecular formula C16H22F3N3O4S and a molecular weight of 409.43 g/mol. Its IUPAC name is 1-butyl-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea.

Molecular Properties

Compound Name1-butyl-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea
PubChem CID76710604
Molecular FormulaC16H22F3N3O4S
Molecular Weight409.43 g/mol
Exact Mass409.13
IUPAC Name1-butyl-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea
SMILESCCCCNC(=O)NOC1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C16H22F3N3O4S/c1-2-3-8-20-15(23)21-26-13-7-9-22(11-13)27(24,25)14-6-4-5-12(10-14)16(17,18)19/h4-6,10,13H,2-3,7-9,11H2,1H3,(H2,20,21,23)
InChIKeyCYQRAYRXTAYZSN-UHFFFAOYSA-N
XLogP2.50
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-butyl-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-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

N-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxycyclopropanecarboxamide
CID 58235446
1-cyclohexyl-3-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea
CID 58235361
2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyacetic acid
CID 59820106
1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxyheptan-2-one
CID 58235410
N-(3-methoxypropyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 24686101
N-pentyl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8689381
methyl 2-[(3S)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]sulfanylacetate
CID 99982698
1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pentan-1-one
CID 78780067
2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]ethanol
CID 115745003
(2S)-N-propyl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide
CID 9493354
N-pentan-3-yl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 9113986
N-[(2S)-pentan-2-yl]-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8748463

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea?
The IUPAC name of 1-butyl-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea (CID 76710604) is 1-butyl-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea.
What is the SMILES notation for 1-butyl-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea?
The canonical SMILES for 1-butyl-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea is CCCCNC(=O)NOC1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of 1-butyl-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea?
The InChIKey is CYQRAYRXTAYZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O4S/c1-2-3-8-20-15(23)21-26-13-7-9-22(11-13)27(24,25)14-6-4-5-12(10-14)16(17,18)19/h4-6,10,13H,2-3,7-9,11H2,1H3,(H2,20,21,23).
What are the key properties of 1-butyl-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea?
1-butyl-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea has a molecular weight of 409.43 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea is sourced from PubChem (CID 76710604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).