3-[4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]propanamide

C27H23F3N2O2 — CID 66913804

IUPAC3-[4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]propanamide
SMILESCc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(OCc2ccc(CCC(N)=O)cc2)c1
InChIInChI=1S/C27H23F3N2O2/c1-17-15-32-26-22(6-3-7-23(26)27(28,29)30)25(17)20-4-2-5-21(14-20)34-16-19-10-8-18(9-11-19)12-13-24(31)33/h2-11,14-15H,12-13,16H2,1H3,(H2,31,33)
InChIKeyWSLLBZCTIFUUBP-UHFFFAOYSA-N
MW464.49 g/mol
LogP6.23
Rot. Bonds7

About 3-[4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]propanamide

3-[4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]propanamide (PubChem CID 66913804) has the molecular formula C27H23F3N2O2 and a molecular weight of 464.49 g/mol. Its IUPAC name is 3-[4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]propanamide.

Molecular Properties

Compound Name3-[4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]propanamide
PubChem CID66913804
Molecular FormulaC27H23F3N2O2
Molecular Weight464.49 g/mol
Exact Mass464.17
IUPAC Name3-[4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]propanamide
SMILESCc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(OCc2ccc(CCC(N)=O)cc2)c1
InChIInChI=1S/C27H23F3N2O2/c1-17-15-32-26-22(6-3-7-23(26)27(28,29)30)25(17)20-4-2-5-21(14-20)34-16-19-10-8-18(9-11-19)12-13-24(31)33/h2-11,14-15H,12-13,16H2,1H3,(H2,31,33)
InChIKeyWSLLBZCTIFUUBP-UHFFFAOYSA-N
XLogP6.23
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.49
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]propanamide?
The IUPAC name of 3-[4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]propanamide (CID 66913804) is 3-[4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]propanamide.
What is the SMILES notation for 3-[4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]propanamide?
The canonical SMILES for 3-[4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]propanamide is Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(OCc2ccc(CCC(N)=O)cc2)c1.
What is the InChIKey of 3-[4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]propanamide?
The InChIKey is WSLLBZCTIFUUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N2O2/c1-17-15-32-26-22(6-3-7-23(26)27(28,29)30)25(17)20-4-2-5-21(14-20)34-16-19-10-8-18(9-11-19)12-13-24(31)33/h2-11,14-15H,12-13,16H2,1H3,(H2,31,33).
What are the key properties of 3-[4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]propanamide?
3-[4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]propanamide has a molecular weight of 464.49 g/mol, XLogP of 6.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]propanamide is sourced from PubChem (CID 66913804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).