2-[4-[[4-[3,5-difluoro-4-(fluoromethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-propylpyrimidine

C27H18F8N2O2 — CID 134222431

IUPAC2-[4-[[4-[3,5-difluoro-4-(fluoromethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-propylpyrimidine
SMILESCCCc1cnc(-c2cc(F)c(C(F)(F)Oc3ccc(-c4cc(F)c(OCF)c(F)c4)c(F)c3)c(F)c2)nc1
InChIInChI=1S/C27H18F8N2O2/c1-2-3-14-11-36-26(37-12-14)16-8-20(30)24(21(31)9-16)27(34,35)39-17-4-5-18(19(29)10-17)15-6-22(32)25(38-13-28)23(33)7-15/h4-12H,2-3,13H2,1H3
InChIKeyGSUFSQHEOBZLKP-UHFFFAOYSA-N
MW554.44 g/mol
LogP7.89
Rot. Bonds9

About 2-[4-[[4-[3,5-difluoro-4-(fluoromethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-propylpyrimidine

2-[4-[[4-[3,5-difluoro-4-(fluoromethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-propylpyrimidine (PubChem CID 134222431) has the molecular formula C27H18F8N2O2 and a molecular weight of 554.44 g/mol. Its IUPAC name is 2-[4-[[4-[3,5-difluoro-4-(fluoromethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-propylpyrimidine.

Molecular Properties

Compound Name2-[4-[[4-[3,5-difluoro-4-(fluoromethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-propylpyrimidine
PubChem CID134222431
Molecular FormulaC27H18F8N2O2
Molecular Weight554.44 g/mol
Exact Mass554.12
IUPAC Name2-[4-[[4-[3,5-difluoro-4-(fluoromethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-propylpyrimidine
SMILESCCCc1cnc(-c2cc(F)c(C(F)(F)Oc3ccc(-c4cc(F)c(OCF)c(F)c4)c(F)c3)c(F)c2)nc1
InChIInChI=1S/C27H18F8N2O2/c1-2-3-14-11-36-26(37-12-14)16-8-20(30)24(21(31)9-16)27(34,35)39-17-4-5-18(19(29)10-17)15-6-22(32)25(38-13-28)23(33)7-15/h4-12H,2-3,13H2,1H3
InChIKeyGSUFSQHEOBZLKP-UHFFFAOYSA-N
XLogP7.89
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.44
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[3,5-difluoro-4-(fluoromethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-propylpyrimidine?
The IUPAC name of 2-[4-[[4-[3,5-difluoro-4-(fluoromethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-propylpyrimidine (CID 134222431) is 2-[4-[[4-[3,5-difluoro-4-(fluoromethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-propylpyrimidine.
What is the SMILES notation for 2-[4-[[4-[3,5-difluoro-4-(fluoromethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-propylpyrimidine?
The canonical SMILES for 2-[4-[[4-[3,5-difluoro-4-(fluoromethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-propylpyrimidine is CCCc1cnc(-c2cc(F)c(C(F)(F)Oc3ccc(-c4cc(F)c(OCF)c(F)c4)c(F)c3)c(F)c2)nc1.
What is the InChIKey of 2-[4-[[4-[3,5-difluoro-4-(fluoromethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-propylpyrimidine?
The InChIKey is GSUFSQHEOBZLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F8N2O2/c1-2-3-14-11-36-26(37-12-14)16-8-20(30)24(21(31)9-16)27(34,35)39-17-4-5-18(19(29)10-17)15-6-22(32)25(38-13-28)23(33)7-15/h4-12H,2-3,13H2,1H3.
What are the key properties of 2-[4-[[4-[3,5-difluoro-4-(fluoromethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-propylpyrimidine?
2-[4-[[4-[3,5-difluoro-4-(fluoromethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-propylpyrimidine has a molecular weight of 554.44 g/mol, XLogP of 7.89, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[3,5-difluoro-4-(fluoromethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-propylpyrimidine is sourced from PubChem (CID 134222431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).