N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(4-methoxyphenyl)carbamoylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide

C42H44F4N6O6 — CID 11513392

About N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(4-methoxyphenyl)carbamoylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide

N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(4-methoxyphenyl)carbamoylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide (PubChem CID 11513392) has the molecular formula C42H44F4N6O6 and a molecular weight of 804.84 g/mol. Its IUPAC name is N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(4-methoxyphenyl)carbamoylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(4-methoxyphenyl)carbamoylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide
• PubChem CID: 11513392
• Molecular Formula: C42H44F4N6O6
• Molecular Weight: 804.84 g/mol
• Exact Mass: 804.33
• IUPAC Name: N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(4-methoxyphenyl)carbamoylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide
• SMILES: CCOc1ccc(-n2c([C@@H](CCNC(=O)Nc3ccc(OC)cc3)N(CCN3CCOCC3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1
• InChI: InChI=1S/C42H44F4N6O6/c1-3-58-32-15-11-30(12-16-32)52-39(49-36-7-5-4-6-33(36)40(52)54)37(18-19-47-41(55)48-29-9-13-31(56-2)14-10-29)51(21-20-50-22-24-57-25-23-50)38(53)27-28-8-17-34(35(43)26-28)42(44,45)46/h4-17,26,37H,3,18-25,27H2,1-2H3,(H2,47,48,55)/t37-/m1/s1
• InChIKey: WZSGNANUFZWQKN-DIPNUNPCSA-N
• XLogP: 6.61
• TPSA: 127.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.84
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(4-methoxyphenyl)carbamoylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide?

The IUPAC name of N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(4-methoxyphenyl)carbamoylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide (CID 11513392) is N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(4-methoxyphenyl)carbamoylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide.

What is the SMILES notation for N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(4-methoxyphenyl)carbamoylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide?

The canonical SMILES for N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(4-methoxyphenyl)carbamoylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide is CCOc1ccc(-n2c([C@@H](CCNC(=O)Nc3ccc(OC)cc3)N(CCN3CCOCC3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1.

What is the InChIKey of N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(4-methoxyphenyl)carbamoylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide?

The InChIKey is WZSGNANUFZWQKN-DIPNUNPCSA-N. The full InChI is InChI=1S/C42H44F4N6O6/c1-3-58-32-15-11-30(12-16-32)52-39(49-36-7-5-4-6-33(36)40(52)54)37(18-19-47-41(55)48-29-9-13-31(56-2)14-10-29)51(21-20-50-22-24-57-25-23-50)38(53)27-28-8-17-34(35(43)26-28)42(44,45)46/h4-17,26,37H,3,18-25,27H2,1-2H3,(H2,47,48,55)/t37-/m1/s1.

What are the key properties of N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(4-methoxyphenyl)carbamoylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide?

N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(4-methoxyphenyl)carbamoylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide has a molecular weight of 804.84 g/mol, XLogP of 6.61, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(4-methoxyphenyl)carbamoylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide is sourced from PubChem (CID 11513392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).