1-[4-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-3-[4-[(3,4,5-trifluorophenyl)methylsulfamoyl]phenyl]urea

C29H23F3N4O4S — CID 11342235

IUPAC1-[4-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-3-[4-[(3,4,5-trifluorophenyl)methylsulfamoyl]phenyl]urea
SMILESO=C(Nc1ccc(C2=N[C@H](c3ccccc3)CO2)cc1)Nc1ccc(S(=O)(=O)NCc2cc(F)c(F)c(F)c2)cc1
InChIInChI=1S/C29H23F3N4O4S/c30-24-14-18(15-25(31)27(24)32)16-33-41(38,39)23-12-10-22(11-13-23)35-29(37)34-21-8-6-20(7-9-21)28-36-26(17-40-28)19-4-2-1-3-5-19/h1-15,26,33H,16-17H2,(H2,34,35,37)/t26-/m0/s1
InChIKeyXSYHFIRIEVXLOZ-SANMLTNESA-N
MW580.59 g/mol
LogP5.74
Rot. Bonds8

About 1-[4-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-3-[4-[(3,4,5-trifluorophenyl)methylsulfamoyl]phenyl]urea

1-[4-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-3-[4-[(3,4,5-trifluorophenyl)methylsulfamoyl]phenyl]urea (PubChem CID 11342235) has the molecular formula C29H23F3N4O4S and a molecular weight of 580.59 g/mol. Its IUPAC name is 1-[4-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-3-[4-[(3,4,5-trifluorophenyl)methylsulfamoyl]phenyl]urea.

Molecular Properties

Compound Name1-[4-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-3-[4-[(3,4,5-trifluorophenyl)methylsulfamoyl]phenyl]urea
PubChem CID11342235
Molecular FormulaC29H23F3N4O4S
Molecular Weight580.59 g/mol
Exact Mass580.14
IUPAC Name1-[4-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-3-[4-[(3,4,5-trifluorophenyl)methylsulfamoyl]phenyl]urea
SMILESO=C(Nc1ccc(C2=N[C@H](c3ccccc3)CO2)cc1)Nc1ccc(S(=O)(=O)NCc2cc(F)c(F)c(F)c2)cc1
InChIInChI=1S/C29H23F3N4O4S/c30-24-14-18(15-25(31)27(24)32)16-33-41(38,39)23-12-10-22(11-13-23)35-29(37)34-21-8-6-20(7-9-21)28-36-26(17-40-28)19-4-2-1-3-5-19/h1-15,26,33H,16-17H2,(H2,34,35,37)/t26-/m0/s1
InChIKeyXSYHFIRIEVXLOZ-SANMLTNESA-N
XLogP5.74
TPSA108.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.59
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-3-[4-[(3,4,5-trifluorophenyl)methylsulfamoyl]phenyl]urea?
The IUPAC name of 1-[4-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-3-[4-[(3,4,5-trifluorophenyl)methylsulfamoyl]phenyl]urea (CID 11342235) is 1-[4-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-3-[4-[(3,4,5-trifluorophenyl)methylsulfamoyl]phenyl]urea.
What is the SMILES notation for 1-[4-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-3-[4-[(3,4,5-trifluorophenyl)methylsulfamoyl]phenyl]urea?
The canonical SMILES for 1-[4-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-3-[4-[(3,4,5-trifluorophenyl)methylsulfamoyl]phenyl]urea is O=C(Nc1ccc(C2=N[C@H](c3ccccc3)CO2)cc1)Nc1ccc(S(=O)(=O)NCc2cc(F)c(F)c(F)c2)cc1.
What is the InChIKey of 1-[4-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-3-[4-[(3,4,5-trifluorophenyl)methylsulfamoyl]phenyl]urea?
The InChIKey is XSYHFIRIEVXLOZ-SANMLTNESA-N. The full InChI is InChI=1S/C29H23F3N4O4S/c30-24-14-18(15-25(31)27(24)32)16-33-41(38,39)23-12-10-22(11-13-23)35-29(37)34-21-8-6-20(7-9-21)28-36-26(17-40-28)19-4-2-1-3-5-19/h1-15,26,33H,16-17H2,(H2,34,35,37)/t26-/m0/s1.
What are the key properties of 1-[4-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-3-[4-[(3,4,5-trifluorophenyl)methylsulfamoyl]phenyl]urea?
1-[4-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-3-[4-[(3,4,5-trifluorophenyl)methylsulfamoyl]phenyl]urea has a molecular weight of 580.59 g/mol, XLogP of 5.74, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-3-[4-[(3,4,5-trifluorophenyl)methylsulfamoyl]phenyl]urea is sourced from PubChem (CID 11342235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).