1-[1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]pyrrol-2-yl]ethanone

C37H27F3N2O3 — CID 66913160

IUPAC1-[1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]pyrrol-2-yl]ethanone
SMILESCC(=O)c1cccn1Cc1ccc(COc2cccc(-c3c(C(=O)c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIInChI=1S/C37H27F3N2O3/c1-24(43)33-14-7-19-42(33)22-25-15-17-26(18-16-25)23-45-29-11-5-10-28(20-29)34-30-12-6-13-32(37(38,39)40)35(30)41-21-31(34)36(44)27-8-3-2-4-9-27/h2-21H,22-23H2,1H3
InChIKeyICURGDKRLSESHD-UHFFFAOYSA-N
MW604.63 g/mol
LogP8.78
Rot. Bonds9

About 1-[1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]pyrrol-2-yl]ethanone

1-[1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]pyrrol-2-yl]ethanone (PubChem CID 66913160) has the molecular formula C37H27F3N2O3 and a molecular weight of 604.63 g/mol. Its IUPAC name is 1-[1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]pyrrol-2-yl]ethanone.

Molecular Properties

Compound Name1-[1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]pyrrol-2-yl]ethanone
PubChem CID66913160
Molecular FormulaC37H27F3N2O3
Molecular Weight604.63 g/mol
Exact Mass604.20
IUPAC Name1-[1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]pyrrol-2-yl]ethanone
SMILESCC(=O)c1cccn1Cc1ccc(COc2cccc(-c3c(C(=O)c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIInChI=1S/C37H27F3N2O3/c1-24(43)33-14-7-19-42(33)22-25-15-17-26(18-16-25)23-45-29-11-5-10-28(20-29)34-30-12-6-13-32(37(38,39)40)35(30)41-21-31(34)36(44)27-8-3-2-4-9-27/h2-21H,22-23H2,1H3
InChIKeyICURGDKRLSESHD-UHFFFAOYSA-N
XLogP8.78
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.63
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]pyrrol-2-yl]ethanone?
The IUPAC name of 1-[1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]pyrrol-2-yl]ethanone (CID 66913160) is 1-[1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]pyrrol-2-yl]ethanone.
What is the SMILES notation for 1-[1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]pyrrol-2-yl]ethanone?
The canonical SMILES for 1-[1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]pyrrol-2-yl]ethanone is CC(=O)c1cccn1Cc1ccc(COc2cccc(-c3c(C(=O)c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1.
What is the InChIKey of 1-[1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]pyrrol-2-yl]ethanone?
The InChIKey is ICURGDKRLSESHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H27F3N2O3/c1-24(43)33-14-7-19-42(33)22-25-15-17-26(18-16-25)23-45-29-11-5-10-28(20-29)34-30-12-6-13-32(37(38,39)40)35(30)41-21-31(34)36(44)27-8-3-2-4-9-27/h2-21H,22-23H2,1H3.
What are the key properties of 1-[1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]pyrrol-2-yl]ethanone?
1-[1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]pyrrol-2-yl]ethanone has a molecular weight of 604.63 g/mol, XLogP of 8.78, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]pyrrol-2-yl]ethanone is sourced from PubChem (CID 66913160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).