1-[5-chloro-2-methoxy-4-(3,4,5-trifluorophenyl)phenyl]-3-methyl-1-[5-(1,2-oxazol-3-ylsulfamoyl)-2-pyridinyl]urea

C23H17ClF3N5O5S — CID 134201231

IUPAC1-[5-chloro-2-methoxy-4-(3,4,5-trifluorophenyl)phenyl]-3-methyl-1-[5-(1,2-oxazol-3-ylsulfamoyl)-2-pyridinyl]urea
SMILESCNC(=O)N(c1ccc(S(=O)(=O)Nc2ccon2)cn1)c1cc(Cl)c(-c2cc(F)c(F)c(F)c2)cc1OC
InChIInChI=1S/C23H17ClF3N5O5S/c1-28-23(33)32(21-4-3-13(11-29-21)38(34,35)31-20-5-6-37-30-20)18-10-15(24)14(9-19(18)36-2)12-7-16(25)22(27)17(26)8-12/h3-11H,1-2H3,(H,28,33)(H,30,31)
InChIKeyWHOWXVBOSLJPQY-UHFFFAOYSA-N
MW567.93 g/mol
LogP5.09
Rot. Bonds7

About 1-[5-chloro-2-methoxy-4-(3,4,5-trifluorophenyl)phenyl]-3-methyl-1-[5-(1,2-oxazol-3-ylsulfamoyl)-2-pyridinyl]urea

1-[5-chloro-2-methoxy-4-(3,4,5-trifluorophenyl)phenyl]-3-methyl-1-[5-(1,2-oxazol-3-ylsulfamoyl)-2-pyridinyl]urea (PubChem CID 134201231) has the molecular formula C23H17ClF3N5O5S and a molecular weight of 567.93 g/mol. Its IUPAC name is 1-[5-chloro-2-methoxy-4-(3,4,5-trifluorophenyl)phenyl]-3-methyl-1-[5-(1,2-oxazol-3-ylsulfamoyl)-2-pyridinyl]urea.

Molecular Properties

Compound Name1-[5-chloro-2-methoxy-4-(3,4,5-trifluorophenyl)phenyl]-3-methyl-1-[5-(1,2-oxazol-3-ylsulfamoyl)-2-pyridinyl]urea
PubChem CID134201231
Molecular FormulaC23H17ClF3N5O5S
Molecular Weight567.93 g/mol
Exact Mass567.06
IUPAC Name1-[5-chloro-2-methoxy-4-(3,4,5-trifluorophenyl)phenyl]-3-methyl-1-[5-(1,2-oxazol-3-ylsulfamoyl)-2-pyridinyl]urea
SMILESCNC(=O)N(c1ccc(S(=O)(=O)Nc2ccon2)cn1)c1cc(Cl)c(-c2cc(F)c(F)c(F)c2)cc1OC
InChIInChI=1S/C23H17ClF3N5O5S/c1-28-23(33)32(21-4-3-13(11-29-21)38(34,35)31-20-5-6-37-30-20)18-10-15(24)14(9-19(18)36-2)12-7-16(25)22(27)17(26)8-12/h3-11H,1-2H3,(H,28,33)(H,30,31)
InChIKeyWHOWXVBOSLJPQY-UHFFFAOYSA-N
XLogP5.09
TPSA126.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.93
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[5-chloro-2-methoxy-4-(3,4,5-trifluorophenyl)phenyl]-3-methyl-1-[5-(1,2-oxazol-3-ylsulfamoyl)-2-pyridinyl]urea?
The IUPAC name of 1-[5-chloro-2-methoxy-4-(3,4,5-trifluorophenyl)phenyl]-3-methyl-1-[5-(1,2-oxazol-3-ylsulfamoyl)-2-pyridinyl]urea (CID 134201231) is 1-[5-chloro-2-methoxy-4-(3,4,5-trifluorophenyl)phenyl]-3-methyl-1-[5-(1,2-oxazol-3-ylsulfamoyl)-2-pyridinyl]urea.
What is the SMILES notation for 1-[5-chloro-2-methoxy-4-(3,4,5-trifluorophenyl)phenyl]-3-methyl-1-[5-(1,2-oxazol-3-ylsulfamoyl)-2-pyridinyl]urea?
The canonical SMILES for 1-[5-chloro-2-methoxy-4-(3,4,5-trifluorophenyl)phenyl]-3-methyl-1-[5-(1,2-oxazol-3-ylsulfamoyl)-2-pyridinyl]urea is CNC(=O)N(c1ccc(S(=O)(=O)Nc2ccon2)cn1)c1cc(Cl)c(-c2cc(F)c(F)c(F)c2)cc1OC.
What is the InChIKey of 1-[5-chloro-2-methoxy-4-(3,4,5-trifluorophenyl)phenyl]-3-methyl-1-[5-(1,2-oxazol-3-ylsulfamoyl)-2-pyridinyl]urea?
The InChIKey is WHOWXVBOSLJPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3N5O5S/c1-28-23(33)32(21-4-3-13(11-29-21)38(34,35)31-20-5-6-37-30-20)18-10-15(24)14(9-19(18)36-2)12-7-16(25)22(27)17(26)8-12/h3-11H,1-2H3,(H,28,33)(H,30,31).
What are the key properties of 1-[5-chloro-2-methoxy-4-(3,4,5-trifluorophenyl)phenyl]-3-methyl-1-[5-(1,2-oxazol-3-ylsulfamoyl)-2-pyridinyl]urea?
1-[5-chloro-2-methoxy-4-(3,4,5-trifluorophenyl)phenyl]-3-methyl-1-[5-(1,2-oxazol-3-ylsulfamoyl)-2-pyridinyl]urea has a molecular weight of 567.93 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-methoxy-4-(3,4,5-trifluorophenyl)phenyl]-3-methyl-1-[5-(1,2-oxazol-3-ylsulfamoyl)-2-pyridinyl]urea is sourced from PubChem (CID 134201231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).