[4-[3-[[2-[[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]methyl]phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone

C41H35F3N2O3 — CID 68812623

IUPAC[4-[3-[[2-[[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]methyl]phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone
SMILESCN(CCO)Cc1ccc(Cc2ccccc2COc2cccc(-c3c(C(=O)c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIInChI=1S/C41H35F3N2O3/c1-46(21-22-47)26-29-19-17-28(18-20-29)23-31-11-5-6-12-33(31)27-49-34-14-7-13-32(24-34)38-35-15-8-16-37(41(42,43)44)39(35)45-25-36(38)40(48)30-9-3-2-4-10-30/h2-20,24-25,47H,21-23,26-27H2,1H3
InChIKeyBLZWNMDCBXDVKA-UHFFFAOYSA-N
MW660.74 g/mol
LogP8.75
Rot. Bonds12

About [4-[3-[[2-[[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]methyl]phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone

[4-[3-[[2-[[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]methyl]phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone (PubChem CID 68812623) has the molecular formula C41H35F3N2O3 and a molecular weight of 660.74 g/mol. Its IUPAC name is [4-[3-[[2-[[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]methyl]phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[3-[[2-[[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]methyl]phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone
PubChem CID68812623
Molecular FormulaC41H35F3N2O3
Molecular Weight660.74 g/mol
Exact Mass660.26
IUPAC Name[4-[3-[[2-[[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]methyl]phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone
SMILESCN(CCO)Cc1ccc(Cc2ccccc2COc2cccc(-c3c(C(=O)c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIInChI=1S/C41H35F3N2O3/c1-46(21-22-47)26-29-19-17-28(18-20-29)23-31-11-5-6-12-33(31)27-49-34-14-7-13-32(24-34)38-35-15-8-16-37(41(42,43)44)39(35)45-25-36(38)40(48)30-9-3-2-4-10-30/h2-20,24-25,47H,21-23,26-27H2,1H3
InChIKeyBLZWNMDCBXDVKA-UHFFFAOYSA-N
XLogP8.75
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.74
LogP ≤ 58.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-[3-[[2-[[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]methyl]phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[3-[[2-[[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]methyl]phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone?
The IUPAC name of [4-[3-[[2-[[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]methyl]phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone (CID 68812623) is [4-[3-[[2-[[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]methyl]phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone.
What is the SMILES notation for [4-[3-[[2-[[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]methyl]phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone?
The canonical SMILES for [4-[3-[[2-[[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]methyl]phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone is CN(CCO)Cc1ccc(Cc2ccccc2COc2cccc(-c3c(C(=O)c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1.
What is the InChIKey of [4-[3-[[2-[[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]methyl]phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone?
The InChIKey is BLZWNMDCBXDVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H35F3N2O3/c1-46(21-22-47)26-29-19-17-28(18-20-29)23-31-11-5-6-12-33(31)27-49-34-14-7-13-32(24-34)38-35-15-8-16-37(41(42,43)44)39(35)45-25-36(38)40(48)30-9-3-2-4-10-30/h2-20,24-25,47H,21-23,26-27H2,1H3.
What are the key properties of [4-[3-[[2-[[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]methyl]phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone?
[4-[3-[[2-[[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]methyl]phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone has a molecular weight of 660.74 g/mol, XLogP of 8.75, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[[2-[[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]methyl]phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone is sourced from PubChem (CID 68812623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).