2-[4-[[4-[4-[4-(difluoromethyl)-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentylpyrimidine

C35H24F10N2O — CID 58383467

IUPAC2-[4-[[4-[4-[4-(difluoromethyl)-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentylpyrimidine
SMILESCCCCCc1cnc(-c2cc(F)c(C(F)(F)Oc3ccc(-c4ccc(-c5cc(F)c(C(F)F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)nc1
InChIInChI=1S/C35H24F10N2O/c1-2-3-4-5-18-16-46-34(47-17-18)21-13-29(40)32(30(41)14-21)35(44,45)48-22-7-9-23(26(37)15-22)19-6-8-24(25(36)10-19)20-11-27(38)31(33(42)43)28(39)12-20/h6-17,33H,2-5H2,1H3
InChIKeyZKWDHZFDHIOKFG-UHFFFAOYSA-N
MW678.57 g/mol
LogP11.11
Rot. Bonds11

About 2-[4-[[4-[4-[4-(difluoromethyl)-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentylpyrimidine

2-[4-[[4-[4-[4-(difluoromethyl)-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentylpyrimidine (PubChem CID 58383467) has the molecular formula C35H24F10N2O and a molecular weight of 678.57 g/mol. Its IUPAC name is 2-[4-[[4-[4-[4-(difluoromethyl)-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentylpyrimidine.

Molecular Properties

Compound Name2-[4-[[4-[4-[4-(difluoromethyl)-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentylpyrimidine
PubChem CID58383467
Molecular FormulaC35H24F10N2O
Molecular Weight678.57 g/mol
Exact Mass678.17
IUPAC Name2-[4-[[4-[4-[4-(difluoromethyl)-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentylpyrimidine
SMILESCCCCCc1cnc(-c2cc(F)c(C(F)(F)Oc3ccc(-c4ccc(-c5cc(F)c(C(F)F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)nc1
InChIInChI=1S/C35H24F10N2O/c1-2-3-4-5-18-16-46-34(47-17-18)21-13-29(40)32(30(41)14-21)35(44,45)48-22-7-9-23(26(37)15-22)19-6-8-24(25(36)10-19)20-11-27(38)31(33(42)43)28(39)12-20/h6-17,33H,2-5H2,1H3
InChIKeyZKWDHZFDHIOKFG-UHFFFAOYSA-N
XLogP11.11
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.57
LogP ≤ 511.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-[4-[(4-ethoxy-3-fluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenyl]-5-pentylpyrimidine
CID 58383545
2-[4-[[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentylpyrimidine
CID 58383539
2-[4-[4-[[4-(4-ethylsulfanyl-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentylpyrimidine
CID 58383563
2-[4-[[4-[4-(4-chloro-3,5-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentylpyrimidine
CID 58383293
2-[4-[[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentylpyrimidine
CID 58383412
2-[4-[[4-[4-(4-chlorophenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentylpyrimidine
CID 58383581
2-[4-[[4-[4-[3,5-difluoro-4-(2-fluoroethenyl)phenyl]-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentylpyrimidine
CID 76772408
2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[4-(4-pentylphenyl)phenyl]benzene
CID 59329629
5-[4-(4-decylphenyl)-2-fluorophenyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene
CID 59327951
2-[4-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]phenyl]-5-pentylpyrimidine
CID 58383520
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]phenyl]benzene
CID 59329528
2-[[4-[3,5-difluoro-4-(1,1,2-trifluoroethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene
CID 59328010

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[4-[4-(difluoromethyl)-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentylpyrimidine?
The IUPAC name of 2-[4-[[4-[4-[4-(difluoromethyl)-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentylpyrimidine (CID 58383467) is 2-[4-[[4-[4-[4-(difluoromethyl)-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentylpyrimidine.
What is the SMILES notation for 2-[4-[[4-[4-[4-(difluoromethyl)-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentylpyrimidine?
The canonical SMILES for 2-[4-[[4-[4-[4-(difluoromethyl)-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentylpyrimidine is CCCCCc1cnc(-c2cc(F)c(C(F)(F)Oc3ccc(-c4ccc(-c5cc(F)c(C(F)F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)nc1.
What is the InChIKey of 2-[4-[[4-[4-[4-(difluoromethyl)-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentylpyrimidine?
The InChIKey is ZKWDHZFDHIOKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24F10N2O/c1-2-3-4-5-18-16-46-34(47-17-18)21-13-29(40)32(30(41)14-21)35(44,45)48-22-7-9-23(26(37)15-22)19-6-8-24(25(36)10-19)20-11-27(38)31(33(42)43)28(39)12-20/h6-17,33H,2-5H2,1H3.
What are the key properties of 2-[4-[[4-[4-[4-(difluoromethyl)-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentylpyrimidine?
2-[4-[[4-[4-[4-(difluoromethyl)-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentylpyrimidine has a molecular weight of 678.57 g/mol, XLogP of 11.11, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[4-[4-(difluoromethyl)-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentylpyrimidine is sourced from PubChem (CID 58383467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).