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

C34H24ClF7N2O — CID 58383293

IUPAC2-[4-[[4-[4-(4-chloro-3,5-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentylpyrimidine
SMILESCCCCCc1cnc(-c2cc(F)c(C(F)(F)Oc3ccc(-c4ccc(-c5cc(F)c(Cl)c(F)c5)c(F)c4)cc3)c(F)c2)nc1
InChIInChI=1S/C34H24ClF7N2O/c1-2-3-4-5-19-17-43-33(44-18-19)23-15-27(37)31(28(38)16-23)34(41,42)45-24-9-6-20(7-10-24)21-8-11-25(26(36)12-21)22-13-29(39)32(35)30(40)14-22/h6-18H,2-5H2,1H3
InChIKeyXVHGTLVUKIOBDF-UHFFFAOYSA-N
MW645.02 g/mol
LogP10.69
Rot. Bonds10

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

2-[4-[[4-[4-(4-chloro-3,5-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentylpyrimidine (PubChem CID 58383293) has the molecular formula C34H24ClF7N2O and a molecular weight of 645.02 g/mol. Its IUPAC name is 2-[4-[[4-[4-(4-chloro-3,5-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentylpyrimidine.

Molecular Properties

Compound Name2-[4-[[4-[4-(4-chloro-3,5-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentylpyrimidine
PubChem CID58383293
Molecular FormulaC34H24ClF7N2O
Molecular Weight645.02 g/mol
Exact Mass644.15
IUPAC Name2-[4-[[4-[4-(4-chloro-3,5-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentylpyrimidine
SMILESCCCCCc1cnc(-c2cc(F)c(C(F)(F)Oc3ccc(-c4ccc(-c5cc(F)c(Cl)c(F)c5)c(F)c4)cc3)c(F)c2)nc1
InChIInChI=1S/C34H24ClF7N2O/c1-2-3-4-5-19-17-43-33(44-18-19)23-15-27(37)31(28(38)16-23)34(41,42)45-24-9-6-20(7-10-24)21-8-11-25(26(36)12-21)22-13-29(39)32(35)30(40)14-22/h6-18H,2-5H2,1H3
InChIKeyXVHGTLVUKIOBDF-UHFFFAOYSA-N
XLogP10.69
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.02
LogP ≤ 510.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentylpyrimidine
CID 58383412
2-[4-[[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentylpyrimidine
CID 58383539
2-chloro-5-[[2,6-difluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]-difluoromethoxy]-1,3-difluorobenzene
CID 59329393
2-[4-[[4-[4-[4-(difluoromethyl)-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentylpyrimidine
CID 58383467
2-[4-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]phenyl]-5-pentylpyrimidine
CID 58383520
2-[4-[4-[4-[(4-ethoxy-3-fluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenyl]-5-pentylpyrimidine
CID 58383545
2-[4-[4-[[4-(4-ethylsulfanyl-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentylpyrimidine
CID 58383563
2-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene
CID 175685533
2-[4-[[4-[4-(4-chlorophenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentylpyrimidine
CID 58383581
2-[4-[[4-(4-chloro-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyrimidine
CID 58383462
5-[4-(4-decylphenyl)-2-fluorophenyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene
CID 59327951
5-(4-butylphenyl)-2-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-1,3-difluorobenzene
CID 59328366

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[4-(4-chloro-3,5-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentylpyrimidine?
The IUPAC name of 2-[4-[[4-[4-(4-chloro-3,5-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentylpyrimidine (CID 58383293) is 2-[4-[[4-[4-(4-chloro-3,5-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentylpyrimidine.
What is the SMILES notation for 2-[4-[[4-[4-(4-chloro-3,5-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentylpyrimidine?
The canonical SMILES for 2-[4-[[4-[4-(4-chloro-3,5-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentylpyrimidine is CCCCCc1cnc(-c2cc(F)c(C(F)(F)Oc3ccc(-c4ccc(-c5cc(F)c(Cl)c(F)c5)c(F)c4)cc3)c(F)c2)nc1.
What is the InChIKey of 2-[4-[[4-[4-(4-chloro-3,5-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentylpyrimidine?
The InChIKey is XVHGTLVUKIOBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24ClF7N2O/c1-2-3-4-5-19-17-43-33(44-18-19)23-15-27(37)31(28(38)16-23)34(41,42)45-24-9-6-20(7-10-24)21-8-11-25(26(36)12-21)22-13-29(39)32(35)30(40)14-22/h6-18H,2-5H2,1H3.
What are the key properties of 2-[4-[[4-[4-(4-chloro-3,5-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentylpyrimidine?
2-[4-[[4-[4-(4-chloro-3,5-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentylpyrimidine has a molecular weight of 645.02 g/mol, XLogP of 10.69, 10 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-chloro-3,5-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentylpyrimidine is sourced from PubChem (CID 58383293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).