phenyl-[4-[3-(pyridin-2-ylmethoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone

C29H19F3N2O2 — CID 66914164

IUPACphenyl-[4-[3-(pyridin-2-ylmethoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone
SMILESO=C(c1ccccc1)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(OCc2ccccn2)c1
InChIInChI=1S/C29H19F3N2O2/c30-29(31,32)25-14-7-13-23-26(24(17-34-27(23)25)28(35)19-8-2-1-3-9-19)20-10-6-12-22(16-20)36-18-21-11-4-5-15-33-21/h1-17H,18H2
InChIKeyCSOUKXSHUHVNRA-UHFFFAOYSA-N
MW484.48 g/mol
LogP7.13
Rot. Bonds6

About phenyl-[4-[3-(pyridin-2-ylmethoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone

phenyl-[4-[3-(pyridin-2-ylmethoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone (PubChem CID 66914164) has the molecular formula C29H19F3N2O2 and a molecular weight of 484.48 g/mol. Its IUPAC name is phenyl-[4-[3-(pyridin-2-ylmethoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone.

Molecular Properties

Compound Namephenyl-[4-[3-(pyridin-2-ylmethoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone
PubChem CID66914164
Molecular FormulaC29H19F3N2O2
Molecular Weight484.48 g/mol
Exact Mass484.14
IUPAC Namephenyl-[4-[3-(pyridin-2-ylmethoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone
SMILESO=C(c1ccccc1)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(OCc2ccccn2)c1
InChIInChI=1S/C29H19F3N2O2/c30-29(31,32)25-14-7-13-23-26(24(17-34-27(23)25)28(35)19-8-2-1-3-9-19)20-10-6-12-22(16-20)36-18-21-11-4-5-15-33-21/h1-17H,18H2
InChIKeyCSOUKXSHUHVNRA-UHFFFAOYSA-N
XLogP7.13
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.48
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of phenyl-[4-[3-(pyridin-2-ylmethoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone?
The IUPAC name of phenyl-[4-[3-(pyridin-2-ylmethoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone (CID 66914164) is phenyl-[4-[3-(pyridin-2-ylmethoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone.
What is the SMILES notation for phenyl-[4-[3-(pyridin-2-ylmethoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone?
The canonical SMILES for phenyl-[4-[3-(pyridin-2-ylmethoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone is O=C(c1ccccc1)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(OCc2ccccn2)c1.
What is the InChIKey of phenyl-[4-[3-(pyridin-2-ylmethoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone?
The InChIKey is CSOUKXSHUHVNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19F3N2O2/c30-29(31,32)25-14-7-13-23-26(24(17-34-27(23)25)28(35)19-8-2-1-3-9-19)20-10-6-12-22(16-20)36-18-21-11-4-5-15-33-21/h1-17H,18H2.
What are the key properties of phenyl-[4-[3-(pyridin-2-ylmethoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone?
phenyl-[4-[3-(pyridin-2-ylmethoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone has a molecular weight of 484.48 g/mol, XLogP of 7.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[4-[3-(pyridin-2-ylmethoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone is sourced from PubChem (CID 66914164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).