3-chloro-2-[(2-methylquinolin-8-yl)oxymethyl]-6-[methyl-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]amino]benzamide

C31H26ClF3N4O4 — CID 22008919

About 3-chloro-2-[(2-methylquinolin-8-yl)oxymethyl]-6-[methyl-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]amino]benzamide

3-chloro-2-[(2-methylquinolin-8-yl)oxymethyl]-6-[methyl-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]amino]benzamide (PubChem CID 22008919) has the molecular formula C31H26ClF3N4O4 and a molecular weight of 611.02 g/mol. Its IUPAC name is 3-chloro-2-[(2-methylquinolin-8-yl)oxymethyl]-6-[methyl-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]amino]benzamide.

Molecular Properties

• Compound Name: 3-chloro-2-[(2-methylquinolin-8-yl)oxymethyl]-6-[methyl-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]amino]benzamide
• PubChem CID: 22008919
• Molecular Formula: C31H26ClF3N4O4
• Molecular Weight: 611.02 g/mol
• Exact Mass: 610.16
• IUPAC Name: 3-chloro-2-[(2-methylquinolin-8-yl)oxymethyl]-6-[methyl-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]amino]benzamide
• SMILES: Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(F)(F)F)cc4)c3C(N)=O)c2n1
• InChI: InChI=1S/C31H26ClF3N4O4/c1-18-6-10-20-4-3-5-25(29(20)38-18)43-17-22-23(32)13-14-24(28(22)30(36)42)39(2)27(41)16-37-26(40)15-9-19-7-11-21(12-8-19)31(33,34)35/h3-15H,16-17H2,1-2H3,(H2,36,42)(H,37,40)/b15-9+
• InChIKey: RJLLGZFNRPWSTH-OQLLNIDSSA-N
• XLogP: 5.69
• TPSA: 114.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.02
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(2-methylquinolin-8-yl)oxymethyl]-6-[methyl-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]amino]benzamide?

The IUPAC name of 3-chloro-2-[(2-methylquinolin-8-yl)oxymethyl]-6-[methyl-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]amino]benzamide (CID 22008919) is 3-chloro-2-[(2-methylquinolin-8-yl)oxymethyl]-6-[methyl-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]amino]benzamide.

What is the SMILES notation for 3-chloro-2-[(2-methylquinolin-8-yl)oxymethyl]-6-[methyl-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]amino]benzamide?

The canonical SMILES for 3-chloro-2-[(2-methylquinolin-8-yl)oxymethyl]-6-[methyl-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]amino]benzamide is Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(F)(F)F)cc4)c3C(N)=O)c2n1.

What is the InChIKey of 3-chloro-2-[(2-methylquinolin-8-yl)oxymethyl]-6-[methyl-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]amino]benzamide?

The InChIKey is RJLLGZFNRPWSTH-OQLLNIDSSA-N. The full InChI is InChI=1S/C31H26ClF3N4O4/c1-18-6-10-20-4-3-5-25(29(20)38-18)43-17-22-23(32)13-14-24(28(22)30(36)42)39(2)27(41)16-37-26(40)15-9-19-7-11-21(12-8-19)31(33,34)35/h3-15H,16-17H2,1-2H3,(H2,36,42)(H,37,40)/b15-9+.

What are the key properties of 3-chloro-2-[(2-methylquinolin-8-yl)oxymethyl]-6-[methyl-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]amino]benzamide?

3-chloro-2-[(2-methylquinolin-8-yl)oxymethyl]-6-[methyl-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]amino]benzamide has a molecular weight of 611.02 g/mol, XLogP of 5.69, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-2-[(2-methylquinolin-8-yl)oxymethyl]-6-[methyl-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]amino]benzamide is sourced from PubChem (CID 22008919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).