5-butoxy-2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]pyrimidine

C26H22F4N2O — CID 139873385

IUPAC5-butoxy-2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]pyrimidine
SMILESCCCCOc1cnc(-c2ccc3c(F)c(CCc4cc(F)c(F)c(F)c4)ccc3c2)nc1
InChIInChI=1S/C26H22F4N2O/c1-2-3-10-33-20-14-31-26(32-15-20)19-8-9-21-18(13-19)7-6-17(24(21)29)5-4-16-11-22(27)25(30)23(28)12-16/h6-9,11-15H,2-5,10H2,1H3
InChIKeyXKNFQFYBOQHLQV-UHFFFAOYSA-N
MW454.47 g/mol
LogP6.82
Rot. Bonds8

About 5-butoxy-2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]pyrimidine

5-butoxy-2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]pyrimidine (PubChem CID 139873385) has the molecular formula C26H22F4N2O and a molecular weight of 454.47 g/mol. Its IUPAC name is 5-butoxy-2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]pyrimidine.

Molecular Properties

Compound Name5-butoxy-2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]pyrimidine
PubChem CID139873385
Molecular FormulaC26H22F4N2O
Molecular Weight454.47 g/mol
Exact Mass454.17
IUPAC Name5-butoxy-2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]pyrimidine
SMILESCCCCOc1cnc(-c2ccc3c(F)c(CCc4cc(F)c(F)c(F)c4)ccc3c2)nc1
InChIInChI=1S/C26H22F4N2O/c1-2-3-10-33-20-14-31-26(32-15-20)19-8-9-21-18(13-19)7-6-17(24(21)29)5-4-16-11-22(27)25(30)23(28)12-16/h6-9,11-15H,2-5,10H2,1H3
InChIKeyXKNFQFYBOQHLQV-UHFFFAOYSA-N
XLogP6.82
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.47
LogP ≤ 56.82
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-[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-pentoxypyrimidine
CID 139870722
5-butoxy-2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]pyrimidine
CID 139872639
5-butoxy-2-[2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]ethyl]pyrimidine
CID 139872835
6-[2-(4-butoxyphenyl)ethyl]-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene
CID 139871473
2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-ethoxypyrimidine
CID 139871361
4-[2-[1-fluoro-6-(5-heptoxypyrimidin-2-yl)naphthalen-2-yl]ethyl]benzonitrile
CID 139872469
2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]-5-propoxypyrimidine
CID 139874680
1-fluoro-6-[2-(2-fluoro-4-pentoxyphenyl)ethyl]-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene
CID 139871545
2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-pentylpyrimidine
CID 139870946
5-butoxy-2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]pyridine
CID 139872384
2-[5-fluoro-6-[2-(4-fluorophenyl)ethyl]naphthalen-2-yl]-5-pentoxypyridine
CID 139872855
2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-heptylpyrimidine
CID 139874769

Frequently Asked Questions

What is the IUPAC name of 5-butoxy-2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]pyrimidine?
The IUPAC name of 5-butoxy-2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]pyrimidine (CID 139873385) is 5-butoxy-2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]pyrimidine.
What is the SMILES notation for 5-butoxy-2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]pyrimidine?
The canonical SMILES for 5-butoxy-2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]pyrimidine is CCCCOc1cnc(-c2ccc3c(F)c(CCc4cc(F)c(F)c(F)c4)ccc3c2)nc1.
What is the InChIKey of 5-butoxy-2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]pyrimidine?
The InChIKey is XKNFQFYBOQHLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4N2O/c1-2-3-10-33-20-14-31-26(32-15-20)19-8-9-21-18(13-19)7-6-17(24(21)29)5-4-16-11-22(27)25(30)23(28)12-16/h6-9,11-15H,2-5,10H2,1H3.
What are the key properties of 5-butoxy-2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]pyrimidine?
5-butoxy-2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]pyrimidine has a molecular weight of 454.47 g/mol, XLogP of 6.82, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]pyrimidine is sourced from PubChem (CID 139873385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).