N-[3-(dimethylamino)propyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(1-propan-2-ylpiperidin-4-yl)amino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide

C41H52F4N6O3 — CID 58601541

About N-[3-(dimethylamino)propyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(1-propan-2-ylpiperidin-4-yl)amino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide

N-[3-(dimethylamino)propyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(1-propan-2-ylpiperidin-4-yl)amino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide (PubChem CID 58601541) has the molecular formula C41H52F4N6O3 and a molecular weight of 752.90 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(1-propan-2-ylpiperidin-4-yl)amino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[3-(dimethylamino)propyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(1-propan-2-ylpiperidin-4-yl)amino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 58601541
• Molecular Formula: C41H52F4N6O3
• Molecular Weight: 752.90 g/mol
• Exact Mass: 752.40
• IUPAC Name: N-[3-(dimethylamino)propyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(1-propan-2-ylpiperidin-4-yl)amino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
• SMILES: CCOc1ccc(-n2c(C(CCNC3CCN(C(C)C)CC3)N(CCCN(C)C)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1
• InChI: InChI=1S/C41H52F4N6O3/c1-6-54-32-15-13-31(14-16-32)51-39(47-36-11-8-7-10-33(36)40(51)53)37(18-21-46-30-19-24-49(25-20-30)28(2)3)50(23-9-22-48(4)5)38(52)27-29-12-17-34(35(42)26-29)41(43,44)45/h7-8,10-17,26,28,30,37,46H,6,9,18-25,27H2,1-5H3
• InChIKey: SQXUGJYFBHULOU-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 82.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.90
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(1-propan-2-ylpiperidin-4-yl)amino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of N-[3-(dimethylamino)propyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(1-propan-2-ylpiperidin-4-yl)amino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide (CID 58601541) is N-[3-(dimethylamino)propyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(1-propan-2-ylpiperidin-4-yl)amino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(1-propan-2-ylpiperidin-4-yl)amino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for N-[3-(dimethylamino)propyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(1-propan-2-ylpiperidin-4-yl)amino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide is CCOc1ccc(-n2c(C(CCNC3CCN(C(C)C)CC3)N(CCCN(C)C)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1.

What is the InChIKey of N-[3-(dimethylamino)propyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(1-propan-2-ylpiperidin-4-yl)amino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide?

The InChIKey is SQXUGJYFBHULOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52F4N6O3/c1-6-54-32-15-13-31(14-16-32)51-39(47-36-11-8-7-10-33(36)40(51)53)37(18-21-46-30-19-24-49(25-20-30)28(2)3)50(23-9-22-48(4)5)38(52)27-29-12-17-34(35(42)26-29)41(43,44)45/h7-8,10-17,26,28,30,37,46H,6,9,18-25,27H2,1-5H3.

What are the key properties of N-[3-(dimethylamino)propyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(1-propan-2-ylpiperidin-4-yl)amino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide?

N-[3-(dimethylamino)propyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(1-propan-2-ylpiperidin-4-yl)amino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 752.90 g/mol, XLogP of 6.86, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(dimethylamino)propyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(1-propan-2-ylpiperidin-4-yl)amino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 58601541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).