4-pyridin-3-yl-1-[4-[[2-pyridin-3-yl-4-(trifluoromethoxy)phenyl]methoxy]phenyl]butan-2-one

C28H23F3N2O3 — CID 161445651

IUPAC4-pyridin-3-yl-1-[4-[[2-pyridin-3-yl-4-(trifluoromethoxy)phenyl]methoxy]phenyl]butan-2-one
SMILESO=C(CCc1cccnc1)Cc1ccc(OCc2ccc(OC(F)(F)F)cc2-c2cccnc2)cc1
InChIInChI=1S/C28H23F3N2O3/c29-28(30,31)36-26-12-8-23(27(16-26)22-4-2-14-33-18-22)19-35-25-10-6-20(7-11-25)15-24(34)9-5-21-3-1-13-32-17-21/h1-4,6-8,10-14,16-18H,5,9,15,19H2
InChIKeyVZVYKJXOTPTKQN-UHFFFAOYSA-N
MW492.50 g/mol
LogP6.37
Rot. Bonds10

About 4-pyridin-3-yl-1-[4-[[2-pyridin-3-yl-4-(trifluoromethoxy)phenyl]methoxy]phenyl]butan-2-one

4-pyridin-3-yl-1-[4-[[2-pyridin-3-yl-4-(trifluoromethoxy)phenyl]methoxy]phenyl]butan-2-one (PubChem CID 161445651) has the molecular formula C28H23F3N2O3 and a molecular weight of 492.50 g/mol. Its IUPAC name is 4-pyridin-3-yl-1-[4-[[2-pyridin-3-yl-4-(trifluoromethoxy)phenyl]methoxy]phenyl]butan-2-one.

Molecular Properties

Compound Name4-pyridin-3-yl-1-[4-[[2-pyridin-3-yl-4-(trifluoromethoxy)phenyl]methoxy]phenyl]butan-2-one
PubChem CID161445651
Molecular FormulaC28H23F3N2O3
Molecular Weight492.50 g/mol
Exact Mass492.17
IUPAC Name4-pyridin-3-yl-1-[4-[[2-pyridin-3-yl-4-(trifluoromethoxy)phenyl]methoxy]phenyl]butan-2-one
SMILESO=C(CCc1cccnc1)Cc1ccc(OCc2ccc(OC(F)(F)F)cc2-c2cccnc2)cc1
InChIInChI=1S/C28H23F3N2O3/c29-28(30,31)36-26-12-8-23(27(16-26)22-4-2-14-33-18-22)19-35-25-10-6-20(7-11-25)15-24(34)9-5-21-3-1-13-32-17-21/h1-4,6-8,10-14,16-18H,5,9,15,19H2
InChIKeyVZVYKJXOTPTKQN-UHFFFAOYSA-N
XLogP6.37
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.50
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-pyridin-3-yl-1-[4-[[2-pyridin-3-yl-4-(trifluoromethoxy)phenyl]methoxy]phenyl]butan-2-one with MolForge

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Related Compounds

1-[4-[[2-bromo-4-(trifluoromethoxy)phenoxy]methyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 147934548
1-[4-[[2-[3-[(cyclopropylamino)methyl]phenyl]phenyl]methoxy]phenyl]-4-pyridin-3-ylbutan-2-one
CID 161398911
1-[4-[[2-[3-[1-(cyclopropylamino)ethyl]phenyl]phenyl]methoxy]phenyl]-4-pyridin-3-ylbutan-2-one
CID 161333192
1-[4-[(4-hydroxy-2-phenylphenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 158616278
3-[2-[2-[4-(2-oxo-4-pyridin-3-ylbutyl)phenoxy]ethyl]phenyl]benzoic acid
CID 149033960
4-pyridin-3-yl-1-[3-(trifluoromethyl)phenyl]butan-2-one
CID 105086241
1-[4-[(3-fluoro-2-phenylphenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 157283827
N-methyl-3-pyridin-3-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide
CID 134003798
N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]-2-(trifluoromethoxy)benzenesulfinamide;hydrate
CID 158722777
1,5-bis[3-(trifluoromethoxy)phenyl]pentan-3-one
CID 150145529
1-[4-[(2-chlorophenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 147492426
1-[4-[(2-phenylphenyl)sulfinylmethyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 160725556

Frequently Asked Questions

What is the IUPAC name of 4-pyridin-3-yl-1-[4-[[2-pyridin-3-yl-4-(trifluoromethoxy)phenyl]methoxy]phenyl]butan-2-one?
The IUPAC name of 4-pyridin-3-yl-1-[4-[[2-pyridin-3-yl-4-(trifluoromethoxy)phenyl]methoxy]phenyl]butan-2-one (CID 161445651) is 4-pyridin-3-yl-1-[4-[[2-pyridin-3-yl-4-(trifluoromethoxy)phenyl]methoxy]phenyl]butan-2-one.
What is the SMILES notation for 4-pyridin-3-yl-1-[4-[[2-pyridin-3-yl-4-(trifluoromethoxy)phenyl]methoxy]phenyl]butan-2-one?
The canonical SMILES for 4-pyridin-3-yl-1-[4-[[2-pyridin-3-yl-4-(trifluoromethoxy)phenyl]methoxy]phenyl]butan-2-one is O=C(CCc1cccnc1)Cc1ccc(OCc2ccc(OC(F)(F)F)cc2-c2cccnc2)cc1.
What is the InChIKey of 4-pyridin-3-yl-1-[4-[[2-pyridin-3-yl-4-(trifluoromethoxy)phenyl]methoxy]phenyl]butan-2-one?
The InChIKey is VZVYKJXOTPTKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N2O3/c29-28(30,31)36-26-12-8-23(27(16-26)22-4-2-14-33-18-22)19-35-25-10-6-20(7-11-25)15-24(34)9-5-21-3-1-13-32-17-21/h1-4,6-8,10-14,16-18H,5,9,15,19H2.
What are the key properties of 4-pyridin-3-yl-1-[4-[[2-pyridin-3-yl-4-(trifluoromethoxy)phenyl]methoxy]phenyl]butan-2-one?
4-pyridin-3-yl-1-[4-[[2-pyridin-3-yl-4-(trifluoromethoxy)phenyl]methoxy]phenyl]butan-2-one has a molecular weight of 492.50 g/mol, XLogP of 6.37, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridin-3-yl-1-[4-[[2-pyridin-3-yl-4-(trifluoromethoxy)phenyl]methoxy]phenyl]butan-2-one is sourced from PubChem (CID 161445651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).