ethyl 2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidin-1-yl]acetate

C41H39F5N4O4 — CID 58788346

About ethyl 2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidin-1-yl]acetate

ethyl 2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidin-1-yl]acetate (PubChem CID 58788346) has the molecular formula C41H39F5N4O4 and a molecular weight of 746.78 g/mol. Its IUPAC name is ethyl 2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidin-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidin-1-yl]acetate
• PubChem CID: 58788346
• Molecular Formula: C41H39F5N4O4
• Molecular Weight: 746.78 g/mol
• Exact Mass: 746.29
• IUPAC Name: ethyl 2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidin-1-yl]acetate
• SMILES: CCOC(=O)CN1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)Cn2c(CCc3cccc(F)c3F)nc(=O)c3ccccc32)CC1
• InChI: InChI=1S/C41H39F5N4O4/c1-2-54-38(52)26-48-22-20-32(21-23-48)49(24-27-10-12-28(13-11-27)29-14-17-31(18-15-29)41(44,45)46)37(51)25-50-35-9-4-3-7-33(35)40(53)47-36(50)19-16-30-6-5-8-34(42)39(30)43/h3-15,17-18,32H,2,16,19-26H2,1H3
• InChIKey: RLYBWAOZVCPVOC-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 84.74 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.78
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidin-1-yl]acetate?

The IUPAC name of ethyl 2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidin-1-yl]acetate (CID 58788346) is ethyl 2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidin-1-yl]acetate.

What is the SMILES notation for ethyl 2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidin-1-yl]acetate?

The canonical SMILES for ethyl 2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidin-1-yl]acetate is CCOC(=O)CN1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)Cn2c(CCc3cccc(F)c3F)nc(=O)c3ccccc32)CC1.

What is the InChIKey of ethyl 2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidin-1-yl]acetate?

The InChIKey is RLYBWAOZVCPVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39F5N4O4/c1-2-54-38(52)26-48-22-20-32(21-23-48)49(24-27-10-12-28(13-11-27)29-14-17-31(18-15-29)41(44,45)46)37(51)25-50-35-9-4-3-7-33(35)40(53)47-36(50)19-16-30-6-5-8-34(42)39(30)43/h3-15,17-18,32H,2,16,19-26H2,1H3.

What are the key properties of ethyl 2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidin-1-yl]acetate?

ethyl 2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidin-1-yl]acetate has a molecular weight of 746.78 g/mol, XLogP of 7.20, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidin-1-yl]acetate is sourced from PubChem (CID 58788346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).