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

C43H47F4N5O4 — CID 11564017

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

N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(1-phenylpropan-2-ylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide (PubChem CID 11564017) has the molecular formula C43H47F4N5O4 and a molecular weight of 773.87 g/mol. Its IUPAC name is N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(1-phenylpropan-2-ylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide.

Molecular Properties

• Compound Name: N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(1-phenylpropan-2-ylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide
• PubChem CID: 11564017
• Molecular Formula: C43H47F4N5O4
• Molecular Weight: 773.87 g/mol
• Exact Mass: 773.36
• IUPAC Name: N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(1-phenylpropan-2-ylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide
• SMILES: CCOc1ccc(-n2c(C(CCNC(C)Cc3ccccc3)N(CCN3CCOCC3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1
• InChI: InChI=1S/C43H47F4N5O4/c1-3-56-34-16-14-33(15-17-34)52-41(49-38-12-8-7-11-35(38)42(52)54)39(19-20-48-30(2)27-31-9-5-4-6-10-31)51(22-21-50-23-25-55-26-24-50)40(53)29-32-13-18-36(37(44)28-32)43(45,46)47/h4-18,28,30,39,48H,3,19-27,29H2,1-2H3
• InChIKey: XISACNGKRWYOCA-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 88.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.87
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(1-phenylpropan-2-ylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide (CID 11564017) is N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(1-phenylpropan-2-ylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide.

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

The canonical SMILES for N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(1-phenylpropan-2-ylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide is CCOc1ccc(-n2c(C(CCNC(C)Cc3ccccc3)N(CCN3CCOCC3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1.

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

The InChIKey is XISACNGKRWYOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H47F4N5O4/c1-3-56-34-16-14-33(15-17-34)52-41(49-38-12-8-7-11-35(38)42(52)54)39(19-20-48-30(2)27-31-9-5-4-6-10-31)51(22-21-50-23-25-55-26-24-50)40(53)29-32-13-18-36(37(44)28-32)43(45,46)47/h4-18,28,30,39,48H,3,19-27,29H2,1-2H3.

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

N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(1-phenylpropan-2-ylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide has a molecular weight of 773.87 g/mol, XLogP of 7.00, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(1-phenylpropan-2-ylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide is sourced from PubChem (CID 11564017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).