prop-1-en-2-yl 4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidine-1-carboxylate

C41H37F5N4O4 — CID 89220504

About prop-1-en-2-yl 4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidine-1-carboxylate

prop-1-en-2-yl 4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidine-1-carboxylate (PubChem CID 89220504) has the molecular formula C41H37F5N4O4 and a molecular weight of 744.76 g/mol. Its IUPAC name is prop-1-en-2-yl 4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: prop-1-en-2-yl 4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidine-1-carboxylate
• PubChem CID: 89220504
• Molecular Formula: C41H37F5N4O4
• Molecular Weight: 744.76 g/mol
• Exact Mass: 744.27
• IUPAC Name: prop-1-en-2-yl 4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidine-1-carboxylate
• SMILES: C=C(C)OC(=O)N1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)Cn2c(CCc3cccc(F)c3F)nc(=O)c3ccccc32)CC1
• InChI: InChI=1S/C41H37F5N4O4/c1-26(2)54-40(53)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)39(52)47-36(50)19-16-30-6-5-8-34(42)38(30)43/h3-15,17-18,32H,1,16,19-25H2,2H3
• InChIKey: FRZWLNFPXRHGGM-UHFFFAOYSA-N
• XLogP: 8.31
• TPSA: 84.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.76
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of prop-1-en-2-yl 4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidine-1-carboxylate (CID 89220504) is prop-1-en-2-yl 4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidine-1-carboxylate.

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

The canonical SMILES for prop-1-en-2-yl 4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidine-1-carboxylate is C=C(C)OC(=O)N1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)Cn2c(CCc3cccc(F)c3F)nc(=O)c3ccccc32)CC1.

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

The InChIKey is FRZWLNFPXRHGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H37F5N4O4/c1-26(2)54-40(53)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)39(52)47-36(50)19-16-30-6-5-8-34(42)38(30)43/h3-15,17-18,32H,1,16,19-25H2,2H3.

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

prop-1-en-2-yl 4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidine-1-carboxylate has a molecular weight of 744.76 g/mol, XLogP of 8.31, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for prop-1-en-2-yl 4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 89220504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).