2-(aminomethyl)-N-[(2-fluoro-6-methylphenyl)methyl]-5-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]furan-3-carboxamide

C25H21F4N3O3 — CID 70329548

About 2-(aminomethyl)-N-[(2-fluoro-6-methylphenyl)methyl]-5-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]furan-3-carboxamide

2-(aminomethyl)-N-[(2-fluoro-6-methylphenyl)methyl]-5-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]furan-3-carboxamide (PubChem CID 70329548) has the molecular formula C25H21F4N3O3 and a molecular weight of 487.45 g/mol. Its IUPAC name is 2-(aminomethyl)-N-[(2-fluoro-6-methylphenyl)methyl]-5-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]furan-3-carboxamide.

Molecular Properties

• Compound Name: 2-(aminomethyl)-N-[(2-fluoro-6-methylphenyl)methyl]-5-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]furan-3-carboxamide
• PubChem CID: 70329548
• Molecular Formula: C25H21F4N3O3
• Molecular Weight: 487.45 g/mol
• Exact Mass: 487.15
• IUPAC Name: 2-(aminomethyl)-N-[(2-fluoro-6-methylphenyl)methyl]-5-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]furan-3-carboxamide
• SMILES: COc1ccc(-c2cc(C(=O)NCc3c(C)cccc3F)c(CN)o2)c2ccc(C(F)(F)F)nc12
• InChI: InChI=1S/C25H21F4N3O3/c1-13-4-3-5-18(26)17(13)12-31-24(33)16-10-20(35-21(16)11-30)14-6-8-19(34-2)23-15(14)7-9-22(32-23)25(27,28)29/h3-10H,11-12,30H2,1-2H3,(H,31,33)
• InChIKey: MWXDQWGZPVNMTR-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 90.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.45
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-[(2-fluoro-6-methylphenyl)methyl]-5-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]furan-3-carboxamide?

The IUPAC name of 2-(aminomethyl)-N-[(2-fluoro-6-methylphenyl)methyl]-5-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]furan-3-carboxamide (CID 70329548) is 2-(aminomethyl)-N-[(2-fluoro-6-methylphenyl)methyl]-5-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]furan-3-carboxamide.

What is the SMILES notation for 2-(aminomethyl)-N-[(2-fluoro-6-methylphenyl)methyl]-5-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]furan-3-carboxamide?

The canonical SMILES for 2-(aminomethyl)-N-[(2-fluoro-6-methylphenyl)methyl]-5-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]furan-3-carboxamide is COc1ccc(-c2cc(C(=O)NCc3c(C)cccc3F)c(CN)o2)c2ccc(C(F)(F)F)nc12.

What is the InChIKey of 2-(aminomethyl)-N-[(2-fluoro-6-methylphenyl)methyl]-5-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]furan-3-carboxamide?

The InChIKey is MWXDQWGZPVNMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4N3O3/c1-13-4-3-5-18(26)17(13)12-31-24(33)16-10-20(35-21(16)11-30)14-6-8-19(34-2)23-15(14)7-9-22(32-23)25(27,28)29/h3-10H,11-12,30H2,1-2H3,(H,31,33).

What are the key properties of 2-(aminomethyl)-N-[(2-fluoro-6-methylphenyl)methyl]-5-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]furan-3-carboxamide?

2-(aminomethyl)-N-[(2-fluoro-6-methylphenyl)methyl]-5-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]furan-3-carboxamide has a molecular weight of 487.45 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(aminomethyl)-N-[(2-fluoro-6-methylphenyl)methyl]-5-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]furan-3-carboxamide is sourced from PubChem (CID 70329548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).