2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-pentoxypyrimidine

C30H28F6N2O2 — CID 139870907

IUPAC2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-pentoxypyrimidine
SMILESCCCCCOc1cnc(CCc2ccc3c(F)c(CCc4cc(F)c(OC(F)(F)F)c(F)c4)ccc3c2)nc1
InChIInChI=1S/C30H28F6N2O2/c1-2-3-4-13-39-23-17-37-27(38-18-23)12-7-19-6-11-24-22(14-19)10-9-21(28(24)33)8-5-20-15-25(31)29(26(32)16-20)40-30(34,35)36/h6,9-11,14-18H,2-5,7-8,12-13H2,1H3
InChIKeyZSXWOSFKNOEJEX-UHFFFAOYSA-N
MW562.55 g/mol
LogP8.09
Rot. Bonds12

About 2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-pentoxypyrimidine

2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-pentoxypyrimidine (PubChem CID 139870907) has the molecular formula C30H28F6N2O2 and a molecular weight of 562.55 g/mol. Its IUPAC name is 2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-pentoxypyrimidine.

Molecular Properties

Compound Name2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-pentoxypyrimidine
PubChem CID139870907
Molecular FormulaC30H28F6N2O2
Molecular Weight562.55 g/mol
Exact Mass562.21
IUPAC Name2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-pentoxypyrimidine
SMILESCCCCCOc1cnc(CCc2ccc3c(F)c(CCc4cc(F)c(OC(F)(F)F)c(F)c4)ccc3c2)nc1
InChIInChI=1S/C30H28F6N2O2/c1-2-3-4-13-39-23-17-37-27(38-18-23)12-7-19-6-11-24-22(14-19)10-9-21(28(24)33)8-5-20-15-25(31)29(26(32)16-20)40-30(34,35)36/h6,9-11,14-18H,2-5,7-8,12-13H2,1H3
InChIKeyZSXWOSFKNOEJEX-UHFFFAOYSA-N
XLogP8.09
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.55
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-butoxy-2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]pyrimidine
CID 139874599
2-[2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-pentoxypyrimidine
CID 139874910
2-[2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-heptoxypyrimidine
CID 139871770
5-butoxy-2-[2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]pyrimidine
CID 139873550
2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-hexoxyphenyl)ethyl]naphthalene
CID 139875320
5-butoxy-2-[2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]ethyl]pyrimidine
CID 139872835
2-[2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-pentylpyrimidine
CID 139873979
2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-4-heptylpyridine
CID 139871752
4-[2-[1-fluoro-6-[2-(5-hexoxypyrimidin-2-yl)ethyl]naphthalen-2-yl]ethyl]benzonitrile
CID 139874624
2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-heptoxypyridine
CID 139871589
2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-hexoxypyridine
CID 139873607
5-butoxy-2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]pyrimidine
CID 139872639

Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-pentoxypyrimidine?
The IUPAC name of 2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-pentoxypyrimidine (CID 139870907) is 2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-pentoxypyrimidine.
What is the SMILES notation for 2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-pentoxypyrimidine?
The canonical SMILES for 2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-pentoxypyrimidine is CCCCCOc1cnc(CCc2ccc3c(F)c(CCc4cc(F)c(OC(F)(F)F)c(F)c4)ccc3c2)nc1.
What is the InChIKey of 2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-pentoxypyrimidine?
The InChIKey is ZSXWOSFKNOEJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F6N2O2/c1-2-3-4-13-39-23-17-37-27(38-18-23)12-7-19-6-11-24-22(14-19)10-9-21(28(24)33)8-5-20-15-25(31)29(26(32)16-20)40-30(34,35)36/h6,9-11,14-18H,2-5,7-8,12-13H2,1H3.
What are the key properties of 2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-pentoxypyrimidine?
2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-pentoxypyrimidine has a molecular weight of 562.55 g/mol, XLogP of 8.09, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-pentoxypyrimidine is sourced from PubChem (CID 139870907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).