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

C34H26ClF5N2O — CID 58383581

IUPAC2-[4-[[4-[4-(4-chlorophenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentylpyrimidine
SMILESCCCCCc1cnc(-c2ccc(C(F)(F)Oc3ccc(-c4ccc(-c5ccc(Cl)cc5)c(F)c4)c(F)c3)c(F)c2)nc1
InChIInChI=1S/C34H26ClF5N2O/c1-2-3-4-5-21-19-41-33(42-20-21)24-9-15-29(32(38)17-24)34(39,40)43-26-12-14-28(31(37)18-26)23-8-13-27(30(36)16-23)22-6-10-25(35)11-7-22/h6-20H,2-5H2,1H3
InChIKeyLNSPXNUDZQJNFK-UHFFFAOYSA-N
MW609.04 g/mol
LogP10.41
Rot. Bonds10

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

2-[4-[[4-[4-(4-chlorophenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentylpyrimidine (PubChem CID 58383581) has the molecular formula C34H26ClF5N2O and a molecular weight of 609.04 g/mol. Its IUPAC name is 2-[4-[[4-[4-(4-chlorophenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentylpyrimidine.

Molecular Properties

Compound Name2-[4-[[4-[4-(4-chlorophenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentylpyrimidine
PubChem CID58383581
Molecular FormulaC34H26ClF5N2O
Molecular Weight609.04 g/mol
Exact Mass608.17
IUPAC Name2-[4-[[4-[4-(4-chlorophenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentylpyrimidine
SMILESCCCCCc1cnc(-c2ccc(C(F)(F)Oc3ccc(-c4ccc(-c5ccc(Cl)cc5)c(F)c4)c(F)c3)c(F)c2)nc1
InChIInChI=1S/C34H26ClF5N2O/c1-2-3-4-5-21-19-41-33(42-20-21)24-9-15-29(32(38)17-24)34(39,40)43-26-12-14-28(31(37)18-26)23-8-13-27(30(36)16-23)22-6-10-25(35)11-7-22/h6-20H,2-5H2,1H3
InChIKeyLNSPXNUDZQJNFK-UHFFFAOYSA-N
XLogP10.41
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.04
LogP ≤ 510.41
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-[3,5-difluoro-4-(2-fluoroethenyl)phenyl]-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentylpyrimidine
CID 76772408
1-[4-[4-(4-chloro-3-fluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-4-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-2-fluorobenzene
CID 59328367
2-[4-[[4-[4-[4-(difluoromethyl)-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentylpyrimidine
CID 58383467
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-chloro-3,5-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentylpyrimidine
CID 58383293
2-[4-[4-[[4-(4-ethylphenyl)-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-3-fluorophenyl]-5-[(E)-pent-3-enyl]pyrimidine
CID 58383330
2-[4-[(3,4-difluorophenoxy)-difluoromethyl]-3-fluorophenyl]-1,3-difluoro-5-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]benzene
CID 59328015
2-[4-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-3-fluorophenyl]-5-pentylpyridine
CID 58383638
2-chloro-5-[difluoro-[2-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]methoxy]-1,3-difluorobenzene
CID 59328744
2-[4-[4-[[4-(4-ethylsulfanyl-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentylpyrimidine
CID 58383563
5-[4-[difluoro-[2-fluoro-4-[4-(4-pentylphenyl)phenyl]phenyl]methoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene
CID 59327968

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[4-(4-chlorophenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentylpyrimidine?
The IUPAC name of 2-[4-[[4-[4-(4-chlorophenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentylpyrimidine (CID 58383581) is 2-[4-[[4-[4-(4-chlorophenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentylpyrimidine.
What is the SMILES notation for 2-[4-[[4-[4-(4-chlorophenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentylpyrimidine?
The canonical SMILES for 2-[4-[[4-[4-(4-chlorophenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentylpyrimidine is CCCCCc1cnc(-c2ccc(C(F)(F)Oc3ccc(-c4ccc(-c5ccc(Cl)cc5)c(F)c4)c(F)c3)c(F)c2)nc1.
What is the InChIKey of 2-[4-[[4-[4-(4-chlorophenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentylpyrimidine?
The InChIKey is LNSPXNUDZQJNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26ClF5N2O/c1-2-3-4-5-21-19-41-33(42-20-21)24-9-15-29(32(38)17-24)34(39,40)43-26-12-14-28(31(37)18-26)23-8-13-27(30(36)16-23)22-6-10-25(35)11-7-22/h6-20H,2-5H2,1H3.
What are the key properties of 2-[4-[[4-[4-(4-chlorophenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentylpyrimidine?
2-[4-[[4-[4-(4-chlorophenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentylpyrimidine has a molecular weight of 609.04 g/mol, XLogP of 10.41, 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-chlorophenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentylpyrimidine is sourced from PubChem (CID 58383581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).