7-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methoxy]-3-(4-methoxyphenyl)imidazo[1,2-a]pyrimidine

C27H19ClF3N3O3 — CID 122196136

IUPAC7-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methoxy]-3-(4-methoxyphenyl)imidazo[1,2-a]pyrimidine
SMILESCOc1ccc(-c2cnc3nc(OCc4ccc(Oc5ccc(Cl)c(C(F)(F)F)c5)cc4)ccn23)cc1
InChIInChI=1S/C27H19ClF3N3O3/c1-35-19-8-4-18(5-9-19)24-15-32-26-33-25(12-13-34(24)26)36-16-17-2-6-20(7-3-17)37-21-10-11-23(28)22(14-21)27(29,30)31/h2-15H,16H2,1H3
InChIKeyIJTJGJVISBQTGU-UHFFFAOYSA-N
MW525.91 g/mol
LogP7.45
Rot. Bonds7

About 7-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methoxy]-3-(4-methoxyphenyl)imidazo[1,2-a]pyrimidine

7-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methoxy]-3-(4-methoxyphenyl)imidazo[1,2-a]pyrimidine (PubChem CID 122196136) has the molecular formula C27H19ClF3N3O3 and a molecular weight of 525.91 g/mol. Its IUPAC name is 7-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methoxy]-3-(4-methoxyphenyl)imidazo[1,2-a]pyrimidine.

Molecular Properties

Compound Name7-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methoxy]-3-(4-methoxyphenyl)imidazo[1,2-a]pyrimidine
PubChem CID122196136
Molecular FormulaC27H19ClF3N3O3
Molecular Weight525.91 g/mol
Exact Mass525.11
IUPAC Name7-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methoxy]-3-(4-methoxyphenyl)imidazo[1,2-a]pyrimidine
SMILESCOc1ccc(-c2cnc3nc(OCc4ccc(Oc5ccc(Cl)c(C(F)(F)F)c5)cc4)ccn23)cc1
InChIInChI=1S/C27H19ClF3N3O3/c1-35-19-8-4-18(5-9-19)24-15-32-26-33-25(12-13-34(24)26)36-16-17-2-6-20(7-3-17)37-21-10-11-23(28)22(14-21)27(29,30)31/h2-15H,16H2,1H3
InChIKeyIJTJGJVISBQTGU-UHFFFAOYSA-N
XLogP7.45
TPSA57.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.91
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methoxy]-3-(4-methoxyphenyl)imidazo[1,2-a]pyrimidine?
The IUPAC name of 7-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methoxy]-3-(4-methoxyphenyl)imidazo[1,2-a]pyrimidine (CID 122196136) is 7-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methoxy]-3-(4-methoxyphenyl)imidazo[1,2-a]pyrimidine.
What is the SMILES notation for 7-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methoxy]-3-(4-methoxyphenyl)imidazo[1,2-a]pyrimidine?
The canonical SMILES for 7-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methoxy]-3-(4-methoxyphenyl)imidazo[1,2-a]pyrimidine is COc1ccc(-c2cnc3nc(OCc4ccc(Oc5ccc(Cl)c(C(F)(F)F)c5)cc4)ccn23)cc1.
What is the InChIKey of 7-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methoxy]-3-(4-methoxyphenyl)imidazo[1,2-a]pyrimidine?
The InChIKey is IJTJGJVISBQTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClF3N3O3/c1-35-19-8-4-18(5-9-19)24-15-32-26-33-25(12-13-34(24)26)36-16-17-2-6-20(7-3-17)37-21-10-11-23(28)22(14-21)27(29,30)31/h2-15H,16H2,1H3.
What are the key properties of 7-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methoxy]-3-(4-methoxyphenyl)imidazo[1,2-a]pyrimidine?
7-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methoxy]-3-(4-methoxyphenyl)imidazo[1,2-a]pyrimidine has a molecular weight of 525.91 g/mol, XLogP of 7.45, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methoxy]-3-(4-methoxyphenyl)imidazo[1,2-a]pyrimidine is sourced from PubChem (CID 122196136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).