2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenyl]-5-methylpyrimidine;ethane

C32H21F9N2O — CID 143980133

IUPAC2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenyl]-5-methylpyrimidine;ethane
SMILESCC.Cc1cnc(-c2ccc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)nc1
InChIInChI=1S/C30H15F9N2O.C2H6/c1-14-12-40-29(41-13-14)16-3-5-19(22(32)7-16)15-2-4-20(21(31)6-15)17-8-23(33)27(24(34)9-17)30(38,39)42-18-10-25(35)28(37)26(36)11-18;1-2/h2-13H,1H3;1-2H3
InChIKeyGBSZFCQPIINKEY-UHFFFAOYSA-N
MW620.52 g/mol
LogP9.91
Rot. Bonds6

About 2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenyl]-5-methylpyrimidine;ethane

2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenyl]-5-methylpyrimidine;ethane (PubChem CID 143980133) has the molecular formula C32H21F9N2O and a molecular weight of 620.52 g/mol. Its IUPAC name is 2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenyl]-5-methylpyrimidine;ethane.

Molecular Properties

Compound Name2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenyl]-5-methylpyrimidine;ethane
PubChem CID143980133
Molecular FormulaC32H21F9N2O
Molecular Weight620.52 g/mol
Exact Mass620.15
IUPAC Name2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenyl]-5-methylpyrimidine;ethane
SMILESCC.Cc1cnc(-c2ccc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)nc1
InChIInChI=1S/C30H15F9N2O.C2H6/c1-14-12-40-29(41-13-14)16-3-5-19(22(32)7-16)15-2-4-20(21(31)6-15)17-8-23(33)27(24(34)9-17)30(38,39)42-18-10-25(35)28(37)26(36)11-18;1-2/h2-13H,1H3;1-2H3
InChIKeyGBSZFCQPIINKEY-UHFFFAOYSA-N
XLogP9.91
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.52
LogP ≤ 59.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-methylpyrimidine
CID 58090396
2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-methylpyrimidine
CID 71024195
2-[4-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]-3-fluorophenyl]-5-methylpyrimidine
CID 162556013
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-methylpyridine
CID 58090397
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-(2-fluoro-4-phenylphenyl)benzene;ethane
CID 144768956
2-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-[(E)-pent-3-enyl]pyrimidine
CID 58383440
5-(2,4-difluorophenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
CID 58738363
[2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluoro-5-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl]phosphane
CID 134374990
4-[4-[4-[[2,6-difluoro-4-(5-methyl-2-pyridinyl)phenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorophenyl]-2,6-difluorophenol
CID 143980048
5-(4-but-3-enylcyclohexyl)-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]pyrimidine
CID 58383723
4-[[2,6-difluoro-4-(5-methylpyrimidin-2-yl)phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile
CID 90211007
2-[4-[[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentylpyrimidine
CID 58383539

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenyl]-5-methylpyrimidine;ethane?
The IUPAC name of 2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenyl]-5-methylpyrimidine;ethane (CID 143980133) is 2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenyl]-5-methylpyrimidine;ethane.
What is the SMILES notation for 2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenyl]-5-methylpyrimidine;ethane?
The canonical SMILES for 2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenyl]-5-methylpyrimidine;ethane is CC.Cc1cnc(-c2ccc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)nc1.
What is the InChIKey of 2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenyl]-5-methylpyrimidine;ethane?
The InChIKey is GBSZFCQPIINKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H15F9N2O.C2H6/c1-14-12-40-29(41-13-14)16-3-5-19(22(32)7-16)15-2-4-20(21(31)6-15)17-8-23(33)27(24(34)9-17)30(38,39)42-18-10-25(35)28(37)26(36)11-18;1-2/h2-13H,1H3;1-2H3.
What are the key properties of 2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenyl]-5-methylpyrimidine;ethane?
2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenyl]-5-methylpyrimidine;ethane has a molecular weight of 620.52 g/mol, XLogP of 9.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenyl]-5-methylpyrimidine;ethane is sourced from PubChem (CID 143980133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).