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

C35H27F3N2O2 — CID 11478587

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

[4-[3-[[4-[[methyl(prop-2-ynyl)amino]methyl]phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone (PubChem CID 11478587) has the molecular formula C35H27F3N2O2 and a molecular weight of 564.61 g/mol. Its IUPAC name is [4-[3-[[4-[[methyl(prop-2-ynyl)amino]methyl]phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone.

Molecular Properties

• Compound Name: [4-[3-[[4-[[methyl(prop-2-ynyl)amino]methyl]phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone
• PubChem CID: 11478587
• Molecular Formula: C35H27F3N2O2
• Molecular Weight: 564.61 g/mol
• Exact Mass: 564.20
• IUPAC Name: [4-[3-[[4-[[methyl(prop-2-ynyl)amino]methyl]phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone
• SMILES: C#CCN(C)Cc1ccc(COc2cccc(-c3c(C(=O)c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
• InChI: InChI=1S/C35H27F3N2O2/c1-3-19-40(2)22-24-15-17-25(18-16-24)23-42-28-12-7-11-27(20-28)32-29-13-8-14-31(35(36,37)38)33(29)39-21-30(32)34(41)26-9-5-4-6-10-26/h1,4-18,20-21H,19,22-23H2,2H3
• InChIKey: BUFKDZOLVWWVRF-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 42.43 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.61
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[3-[[4-[[methyl(prop-2-ynyl)amino]methyl]phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone?

The IUPAC name of [4-[3-[[4-[[methyl(prop-2-ynyl)amino]methyl]phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone (CID 11478587) is [4-[3-[[4-[[methyl(prop-2-ynyl)amino]methyl]phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone.

What is the SMILES notation for [4-[3-[[4-[[methyl(prop-2-ynyl)amino]methyl]phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone?

The canonical SMILES for [4-[3-[[4-[[methyl(prop-2-ynyl)amino]methyl]phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone is C#CCN(C)Cc1ccc(COc2cccc(-c3c(C(=O)c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1.

What is the InChIKey of [4-[3-[[4-[[methyl(prop-2-ynyl)amino]methyl]phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone?

The InChIKey is BUFKDZOLVWWVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27F3N2O2/c1-3-19-40(2)22-24-15-17-25(18-16-24)23-42-28-12-7-11-27(20-28)32-29-13-8-14-31(35(36,37)38)33(29)39-21-30(32)34(41)26-9-5-4-6-10-26/h1,4-18,20-21H,19,22-23H2,2H3.

What are the key properties of [4-[3-[[4-[[methyl(prop-2-ynyl)amino]methyl]phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone?

[4-[3-[[4-[[methyl(prop-2-ynyl)amino]methyl]phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone has a molecular weight of 564.61 g/mol, XLogP of 7.80, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[[4-[[methyl(prop-2-ynyl)amino]methyl]phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone is sourced from PubChem (CID 11478587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).