1-[4-[5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)indol-1-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

C28H23ClF3N5O2 — CID 23154958

IUPAC1-[4-[5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)indol-1-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESCC(C)(C)c1nc(-c2ccc3c(ccn3-c3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)c2)no1
InChIInChI=1S/C28H23ClF3N5O2/c1-27(2,3)25-35-24(36-39-25)17-4-11-23-16(14-17)12-13-37(23)20-8-5-18(6-9-20)33-26(38)34-19-7-10-22(29)21(15-19)28(30,31)32/h4-15H,1-3H3,(H2,33,34,38)
InChIKeyOUYMRUJZNVKQEX-UHFFFAOYSA-N
MW553.97 g/mol
LogP8.29
Rot. Bonds4

About 1-[4-[5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)indol-1-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

1-[4-[5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)indol-1-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (PubChem CID 23154958) has the molecular formula C28H23ClF3N5O2 and a molecular weight of 553.97 g/mol. Its IUPAC name is 1-[4-[5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)indol-1-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)indol-1-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
PubChem CID23154958
Molecular FormulaC28H23ClF3N5O2
Molecular Weight553.97 g/mol
Exact Mass553.15
IUPAC Name1-[4-[5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)indol-1-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESCC(C)(C)c1nc(-c2ccc3c(ccn3-c3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)c2)no1
InChIInChI=1S/C28H23ClF3N5O2/c1-27(2,3)25-35-24(36-39-25)17-4-11-23-16(14-17)12-13-37(23)20-8-5-18(6-9-20)33-26(38)34-19-7-10-22(29)21(15-19)28(30,31)32/h4-15H,1-3H3,(H2,33,34,38)
InChIKeyOUYMRUJZNVKQEX-UHFFFAOYSA-N
XLogP8.29
TPSA84.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.97
LogP ≤ 58.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)indol-1-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)indol-1-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (CID 23154958) is 1-[4-[5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)indol-1-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)indol-1-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)indol-1-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is CC(C)(C)c1nc(-c2ccc3c(ccn3-c3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)c2)no1.
What is the InChIKey of 1-[4-[5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)indol-1-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The InChIKey is OUYMRUJZNVKQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClF3N5O2/c1-27(2,3)25-35-24(36-39-25)17-4-11-23-16(14-17)12-13-37(23)20-8-5-18(6-9-20)33-26(38)34-19-7-10-22(29)21(15-19)28(30,31)32/h4-15H,1-3H3,(H2,33,34,38).
What are the key properties of 1-[4-[5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)indol-1-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
1-[4-[5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)indol-1-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 553.97 g/mol, XLogP of 8.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)indol-1-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 23154958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).