1-[2-(3-cyclobutylphenyl)-5-(oxetan-3-ylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C27H26F3N3O4S — CID 147271864

IUPAC1-[2-(3-cyclobutylphenyl)-5-(oxetan-3-ylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(S(=O)(=O)NC2COC2)ccc1-c1cccc(C2CCC2)c1
InChIInChI=1S/C27H26F3N3O4S/c28-27(29,30)20-8-3-9-21(13-20)31-26(34)32-25-14-23(38(35,36)33-22-15-37-16-22)10-11-24(25)19-7-2-6-18(12-19)17-4-1-5-17/h2-3,6-14,17,22,33H,1,4-5,15-16H2,(H2,31,32,34)
InChIKeyCQOWZBLFXIUGKC-UHFFFAOYSA-N
MW545.58 g/mol
LogP5.96
Rot. Bonds7

About 1-[2-(3-cyclobutylphenyl)-5-(oxetan-3-ylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[2-(3-cyclobutylphenyl)-5-(oxetan-3-ylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 147271864) has the molecular formula C27H26F3N3O4S and a molecular weight of 545.58 g/mol. Its IUPAC name is 1-[2-(3-cyclobutylphenyl)-5-(oxetan-3-ylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(3-cyclobutylphenyl)-5-(oxetan-3-ylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID147271864
Molecular FormulaC27H26F3N3O4S
Molecular Weight545.58 g/mol
Exact Mass545.16
IUPAC Name1-[2-(3-cyclobutylphenyl)-5-(oxetan-3-ylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(S(=O)(=O)NC2COC2)ccc1-c1cccc(C2CCC2)c1
InChIInChI=1S/C27H26F3N3O4S/c28-27(29,30)20-8-3-9-21(13-20)31-26(34)32-25-14-23(38(35,36)33-22-15-37-16-22)10-11-24(25)19-7-2-6-18(12-19)17-4-1-5-17/h2-3,6-14,17,22,33H,1,4-5,15-16H2,(H2,31,32,34)
InChIKeyCQOWZBLFXIUGKC-UHFFFAOYSA-N
XLogP5.96
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.58
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-(cyclopropylsulfamoyl)-2-(1,4-oxazepan-4-yl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 137483120
1-[5-(2-hydroxyethylsulfamoyl)-2-thiophen-3-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 90101439
1-(2-phenylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 2421688
1-[5-[(4-chlorophenyl)sulfamoyl]-2-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 34064102
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CID 160708004
1-[2-(oxolan-2-ylmethoxy)-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 90100560
1-[5-benzylsulfonyl-2-(3,6-dihydro-2H-pyran-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 161169224
1-cyclobutyl-3-(trifluoromethyl)benzene
CID 67441515
1-[3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]urea
CID 2305670
1-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 90145351
N-cyclopropyl-1-[4-thiophen-3-yl-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]cyclobutane-1-carboxamide
CID 126538990
1-[5-[(cyclopropylamino)-hydroxymethyl]-2-thiophen-3-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 134570362

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-cyclobutylphenyl)-5-(oxetan-3-ylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-(3-cyclobutylphenyl)-5-(oxetan-3-ylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 147271864) is 1-[2-(3-cyclobutylphenyl)-5-(oxetan-3-ylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-(3-cyclobutylphenyl)-5-(oxetan-3-ylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-(3-cyclobutylphenyl)-5-(oxetan-3-ylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(S(=O)(=O)NC2COC2)ccc1-c1cccc(C2CCC2)c1.
What is the InChIKey of 1-[2-(3-cyclobutylphenyl)-5-(oxetan-3-ylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is CQOWZBLFXIUGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O4S/c28-27(29,30)20-8-3-9-21(13-20)31-26(34)32-25-14-23(38(35,36)33-22-15-37-16-22)10-11-24(25)19-7-2-6-18(12-19)17-4-1-5-17/h2-3,6-14,17,22,33H,1,4-5,15-16H2,(H2,31,32,34).
What are the key properties of 1-[2-(3-cyclobutylphenyl)-5-(oxetan-3-ylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[2-(3-cyclobutylphenyl)-5-(oxetan-3-ylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 545.58 g/mol, XLogP of 5.96, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-cyclobutylphenyl)-5-(oxetan-3-ylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 147271864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).