N-[2-(dimethylamino)ethyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]acetamide

C30H30F4N4O3 — CID 58601648

About N-[2-(dimethylamino)ethyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]acetamide

N-[2-(dimethylamino)ethyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]acetamide (PubChem CID 58601648) has the molecular formula C30H30F4N4O3 and a molecular weight of 570.59 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]acetamide
• PubChem CID: 58601648
• Molecular Formula: C30H30F4N4O3
• Molecular Weight: 570.59 g/mol
• Exact Mass: 570.23
• IUPAC Name: N-[2-(dimethylamino)ethyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]acetamide
• SMILES: COc1ccc(-n2c(CCN(CCN(C)C)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1
• InChI: InChI=1S/C30H30F4N4O3/c1-36(2)16-17-37(28(39)19-20-8-13-24(25(31)18-20)30(32,33)34)15-14-27-35-26-7-5-4-6-23(26)29(40)38(27)21-9-11-22(41-3)12-10-21/h4-13,18H,14-17,19H2,1-3H3
• InChIKey: NDBJDBFOFODFBA-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 67.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.59
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]acetamide?

The IUPAC name of N-[2-(dimethylamino)ethyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]acetamide (CID 58601648) is N-[2-(dimethylamino)ethyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]acetamide.

What is the SMILES notation for N-[2-(dimethylamino)ethyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]acetamide?

The canonical SMILES for N-[2-(dimethylamino)ethyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]acetamide is COc1ccc(-n2c(CCN(CCN(C)C)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]acetamide?

The InChIKey is NDBJDBFOFODFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F4N4O3/c1-36(2)16-17-37(28(39)19-20-8-13-24(25(31)18-20)30(32,33)34)15-14-27-35-26-7-5-4-6-23(26)29(40)38(27)21-9-11-22(41-3)12-10-21/h4-13,18H,14-17,19H2,1-3H3.

What are the key properties of N-[2-(dimethylamino)ethyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]acetamide?

N-[2-(dimethylamino)ethyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]acetamide has a molecular weight of 570.59 g/mol, XLogP of 4.73, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]acetamide is sourced from PubChem (CID 58601648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).