1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(1,2,4-oxadiazol-3-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[2-(1,2,4-oxadiazol-3-yl)pyrimidin-4-yl]oxyaniline

C32H21ClF3N11O5 — CID 161059654

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(1,2,4-oxadiazol-3-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[2-(1,2,4-oxadiazol-3-yl)pyrimidin-4-yl]oxyaniline
SMILESNc1ccc(Oc2ccnc(-c3ncon3)n2)cc1.O=C(Nc1ccc(Oc2ccnc(-c3ncon3)n2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C20H12ClF3N6O3.C12H9N5O2/c21-15-6-3-12(9-14(15)20(22,23)24)28-19(31)27-11-1-4-13(5-2-11)33-16-7-8-25-17(29-16)18-26-10-32-30-18;13-8-1-3-9(4-2-8)19-10-5-6-14-11(16-10)12-15-7-18-17-12/h1-10H,(H2,27,28,31);1-7H,13H2
InChIKeyUDFQAXPAMNEMCG-UHFFFAOYSA-N
MW732.04 g/mol
LogP7.54
Rot. Bonds8

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(1,2,4-oxadiazol-3-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[2-(1,2,4-oxadiazol-3-yl)pyrimidin-4-yl]oxyaniline

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(1,2,4-oxadiazol-3-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[2-(1,2,4-oxadiazol-3-yl)pyrimidin-4-yl]oxyaniline (PubChem CID 161059654) has the molecular formula C32H21ClF3N11O5 and a molecular weight of 732.04 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(1,2,4-oxadiazol-3-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[2-(1,2,4-oxadiazol-3-yl)pyrimidin-4-yl]oxyaniline.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(1,2,4-oxadiazol-3-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[2-(1,2,4-oxadiazol-3-yl)pyrimidin-4-yl]oxyaniline
PubChem CID161059654
Molecular FormulaC32H21ClF3N11O5
Molecular Weight732.04 g/mol
Exact Mass731.14
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(1,2,4-oxadiazol-3-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[2-(1,2,4-oxadiazol-3-yl)pyrimidin-4-yl]oxyaniline
SMILESNc1ccc(Oc2ccnc(-c3ncon3)n2)cc1.O=C(Nc1ccc(Oc2ccnc(-c3ncon3)n2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C20H12ClF3N6O3.C12H9N5O2/c21-15-6-3-12(9-14(15)20(22,23)24)28-19(31)27-11-1-4-13(5-2-11)33-16-7-8-25-17(29-16)18-26-10-32-30-18;13-8-1-3-9(4-2-8)19-10-5-6-14-11(16-10)12-15-7-18-17-12/h1-10H,(H2,27,28,31);1-7H,13H2
InChIKeyUDFQAXPAMNEMCG-UHFFFAOYSA-N
XLogP7.54
TPSA215.01 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500732.04
LogP ≤ 57.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]urea
CID 145950796
1-[4-(2-Aminopyrimidin-4-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 118731589
(E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-(4-methoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 11649571
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methoxypyrimidine-2-carboxamide
CID 25164535
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-hydroxypyrimidine-2-carboxamide
CID 25164939
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-ethoxypyrimidine-2-carboxamide
CID 25165138
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-(dimethylamino)ethoxy]pyrimidine-2-carboxamide
CID 25165738
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenoxy]-N-hydroxypyrimidine-2-carboxamide
CID 25165925
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyrimidine-2-carboxamide
CID 25166115
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(4-methylpiperazine-1-carbonyl)pyrimidin-4-yl]oxyphenyl]urea
CID 25166718
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-(4-pyrimidin-4-yloxyphenyl)urea
CID 25231224
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[4-[[6-(1,2,4-oxadiazol-3-yl)-4-pyrimidinyl]oxy]phenyl]urea
CID 53413987

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(1,2,4-oxadiazol-3-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[2-(1,2,4-oxadiazol-3-yl)pyrimidin-4-yl]oxyaniline?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(1,2,4-oxadiazol-3-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[2-(1,2,4-oxadiazol-3-yl)pyrimidin-4-yl]oxyaniline (CID 161059654) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(1,2,4-oxadiazol-3-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[2-(1,2,4-oxadiazol-3-yl)pyrimidin-4-yl]oxyaniline.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(1,2,4-oxadiazol-3-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[2-(1,2,4-oxadiazol-3-yl)pyrimidin-4-yl]oxyaniline?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(1,2,4-oxadiazol-3-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[2-(1,2,4-oxadiazol-3-yl)pyrimidin-4-yl]oxyaniline is Nc1ccc(Oc2ccnc(-c3ncon3)n2)cc1.O=C(Nc1ccc(Oc2ccnc(-c3ncon3)n2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(1,2,4-oxadiazol-3-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[2-(1,2,4-oxadiazol-3-yl)pyrimidin-4-yl]oxyaniline?
The InChIKey is UDFQAXPAMNEMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF3N6O3.C12H9N5O2/c21-15-6-3-12(9-14(15)20(22,23)24)28-19(31)27-11-1-4-13(5-2-11)33-16-7-8-25-17(29-16)18-26-10-32-30-18;13-8-1-3-9(4-2-8)19-10-5-6-14-11(16-10)12-15-7-18-17-12/h1-10H,(H2,27,28,31);1-7H,13H2.
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(1,2,4-oxadiazol-3-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[2-(1,2,4-oxadiazol-3-yl)pyrimidin-4-yl]oxyaniline?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(1,2,4-oxadiazol-3-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[2-(1,2,4-oxadiazol-3-yl)pyrimidin-4-yl]oxyaniline has a molecular weight of 732.04 g/mol, XLogP of 7.54, 8 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(1,2,4-oxadiazol-3-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[2-(1,2,4-oxadiazol-3-yl)pyrimidin-4-yl]oxyaniline is sourced from PubChem (CID 161059654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).