5-ethyl-4-[3-(trifluoromethoxy)phenoxy]-2-[4-(trifluoromethyl)imidazol-1-yl]pyrimidine

C17H12F6N4O2 — CID 21267747

IUPAC5-ethyl-4-[3-(trifluoromethoxy)phenoxy]-2-[4-(trifluoromethyl)imidazol-1-yl]pyrimidine
SMILESCCc1cnc(-n2cnc(C(F)(F)F)c2)nc1Oc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C17H12F6N4O2/c1-2-10-7-24-15(27-8-13(25-9-27)16(18,19)20)26-14(10)28-11-4-3-5-12(6-11)29-17(21,22)23/h3-9H,2H2,1H3
InChIKeyUCNOGSFTULRDOG-UHFFFAOYSA-N
MW418.30 g/mol
LogP4.93
Rot. Bonds5

About 5-ethyl-4-[3-(trifluoromethoxy)phenoxy]-2-[4-(trifluoromethyl)imidazol-1-yl]pyrimidine

5-ethyl-4-[3-(trifluoromethoxy)phenoxy]-2-[4-(trifluoromethyl)imidazol-1-yl]pyrimidine (PubChem CID 21267747) has the molecular formula C17H12F6N4O2 and a molecular weight of 418.30 g/mol. Its IUPAC name is 5-ethyl-4-[3-(trifluoromethoxy)phenoxy]-2-[4-(trifluoromethyl)imidazol-1-yl]pyrimidine.

Molecular Properties

Compound Name5-ethyl-4-[3-(trifluoromethoxy)phenoxy]-2-[4-(trifluoromethyl)imidazol-1-yl]pyrimidine
PubChem CID21267747
Molecular FormulaC17H12F6N4O2
Molecular Weight418.30 g/mol
Exact Mass418.09
IUPAC Name5-ethyl-4-[3-(trifluoromethoxy)phenoxy]-2-[4-(trifluoromethyl)imidazol-1-yl]pyrimidine
SMILESCCc1cnc(-n2cnc(C(F)(F)F)c2)nc1Oc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C17H12F6N4O2/c1-2-10-7-24-15(27-8-13(25-9-27)16(18,19)20)26-14(10)28-11-4-3-5-12(6-11)29-17(21,22)23/h3-9H,2H2,1H3
InChIKeyUCNOGSFTULRDOG-UHFFFAOYSA-N
XLogP4.93
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.30
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-[3-(trifluoromethoxy)phenoxy]-2-[4-(trifluoromethyl)imidazol-1-yl]pyrimidine?
The IUPAC name of 5-ethyl-4-[3-(trifluoromethoxy)phenoxy]-2-[4-(trifluoromethyl)imidazol-1-yl]pyrimidine (CID 21267747) is 5-ethyl-4-[3-(trifluoromethoxy)phenoxy]-2-[4-(trifluoromethyl)imidazol-1-yl]pyrimidine.
What is the SMILES notation for 5-ethyl-4-[3-(trifluoromethoxy)phenoxy]-2-[4-(trifluoromethyl)imidazol-1-yl]pyrimidine?
The canonical SMILES for 5-ethyl-4-[3-(trifluoromethoxy)phenoxy]-2-[4-(trifluoromethyl)imidazol-1-yl]pyrimidine is CCc1cnc(-n2cnc(C(F)(F)F)c2)nc1Oc1cccc(OC(F)(F)F)c1.
What is the InChIKey of 5-ethyl-4-[3-(trifluoromethoxy)phenoxy]-2-[4-(trifluoromethyl)imidazol-1-yl]pyrimidine?
The InChIKey is UCNOGSFTULRDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F6N4O2/c1-2-10-7-24-15(27-8-13(25-9-27)16(18,19)20)26-14(10)28-11-4-3-5-12(6-11)29-17(21,22)23/h3-9H,2H2,1H3.
What are the key properties of 5-ethyl-4-[3-(trifluoromethoxy)phenoxy]-2-[4-(trifluoromethyl)imidazol-1-yl]pyrimidine?
5-ethyl-4-[3-(trifluoromethoxy)phenoxy]-2-[4-(trifluoromethyl)imidazol-1-yl]pyrimidine has a molecular weight of 418.30 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-[3-(trifluoromethoxy)phenoxy]-2-[4-(trifluoromethyl)imidazol-1-yl]pyrimidine is sourced from PubChem (CID 21267747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).