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

C32H31F6NO — CID 139873607

IUPAC2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-hexoxypyridine
SMILESCCCCCCOc1ccc(CCc2ccc3c(F)c(CCc4cc(F)c(C(F)(F)F)c(F)c4)ccc3c2)nc1
InChIInChI=1S/C32H31F6NO/c1-2-3-4-5-16-40-26-14-13-25(39-20-26)12-7-21-8-15-27-24(17-21)11-10-23(31(27)35)9-6-22-18-28(33)30(29(34)19-22)32(36,37)38/h8,10-11,13-15,17-20H,2-7,9,12,16H2,1H3
InChIKeyQJDTUIVEGXWNEX-UHFFFAOYSA-N
MW559.59 g/mol
LogP9.20
Rot. Bonds12

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

2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-hexoxypyridine (PubChem CID 139873607) has the molecular formula C32H31F6NO and a molecular weight of 559.59 g/mol. Its IUPAC name is 2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-hexoxypyridine.

Molecular Properties

Compound Name2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-hexoxypyridine
PubChem CID139873607
Molecular FormulaC32H31F6NO
Molecular Weight559.59 g/mol
Exact Mass559.23
IUPAC Name2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-hexoxypyridine
SMILESCCCCCCOc1ccc(CCc2ccc3c(F)c(CCc4cc(F)c(C(F)(F)F)c(F)c4)ccc3c2)nc1
InChIInChI=1S/C32H31F6NO/c1-2-3-4-5-16-40-26-14-13-25(39-20-26)12-7-21-8-15-27-24(17-21)11-10-23(31(27)35)9-6-22-18-28(33)30(29(34)19-22)32(36,37)38/h8,10-11,13-15,17-20H,2-7,9,12,16H2,1H3
InChIKeyQJDTUIVEGXWNEX-UHFFFAOYSA-N
XLogP9.20
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.59
LogP ≤ 59.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-heptoxypyridine
CID 139871589
2-[2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-heptoxypyridine
CID 139874697
2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-hexylpyridine
CID 139872473
2-[2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-pentoxypyridine
CID 139873909
2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-(2-methoxyethyl)pyridine
CID 139873968
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-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-pentoxypyrimidine
CID 139870907
5-butoxy-2-[2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]ethyl]pyrimidine
CID 139872835
2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-hexoxyphenyl)ethyl]naphthalene
CID 139875320
1-fluoro-6-[2-(2-fluoro-4-heptoxyphenyl)ethyl]-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalene
CID 139871852
5-butoxy-2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]pyrimidine
CID 139874599
2-[2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-heptoxypyrimidine
CID 139871770

Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-hexoxypyridine?
The IUPAC name of 2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-hexoxypyridine (CID 139873607) is 2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-hexoxypyridine.
What is the SMILES notation for 2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-hexoxypyridine?
The canonical SMILES for 2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-hexoxypyridine is CCCCCCOc1ccc(CCc2ccc3c(F)c(CCc4cc(F)c(C(F)(F)F)c(F)c4)ccc3c2)nc1.
What is the InChIKey of 2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-hexoxypyridine?
The InChIKey is QJDTUIVEGXWNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F6NO/c1-2-3-4-5-16-40-26-14-13-25(39-20-26)12-7-21-8-15-27-24(17-21)11-10-23(31(27)35)9-6-22-18-28(33)30(29(34)19-22)32(36,37)38/h8,10-11,13-15,17-20H,2-7,9,12,16H2,1H3.
What are the key properties of 2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-hexoxypyridine?
2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-hexoxypyridine has a molecular weight of 559.59 g/mol, XLogP of 9.20, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-hexoxypyridine is sourced from PubChem (CID 139873607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).