2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide

C35H38F4N4O3 — CID 58601623

About 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide

2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide (PubChem CID 58601623) has the molecular formula C35H38F4N4O3 and a molecular weight of 638.71 g/mol. Its IUPAC name is 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide
• PubChem CID: 58601623
• Molecular Formula: C35H38F4N4O3
• Molecular Weight: 638.71 g/mol
• Exact Mass: 638.29
• IUPAC Name: 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide
• SMILES: COc1ccc(-n2c(CCN(CCCN3CCCCC3C)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1
• InChI: InChI=1S/C35H38F4N4O3/c1-24-8-5-6-18-41(24)19-7-20-42(33(44)23-25-11-16-29(30(36)22-25)35(37,38)39)21-17-32-40-31-10-4-3-9-28(31)34(45)43(32)26-12-14-27(46-2)15-13-26/h3-4,9-16,22,24H,5-8,17-21,23H2,1-2H3
• InChIKey: QYTXBTKTLZLZFK-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 67.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.71
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide?

The IUPAC name of 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide (CID 58601623) is 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide.

What is the SMILES notation for 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide?

The canonical SMILES for 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide is COc1ccc(-n2c(CCN(CCCN3CCCCC3C)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1.

What is the InChIKey of 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide?

The InChIKey is QYTXBTKTLZLZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F4N4O3/c1-24-8-5-6-18-41(24)19-7-20-42(33(44)23-25-11-16-29(30(36)22-25)35(37,38)39)21-17-32-40-31-10-4-3-9-28(31)34(45)43(32)26-12-14-27(46-2)15-13-26/h3-4,9-16,22,24H,5-8,17-21,23H2,1-2H3.

What are the key properties of 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide?

2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide has a molecular weight of 638.71 g/mol, XLogP of 6.43, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide is sourced from PubChem (CID 58601623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).