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

C42H43F5N4O4 — CID 162543822

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

methyl 2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]phenyl]methyl]amino]piperidin-1-yl]-2-methylpropanoate (PubChem CID 162543822) has the molecular formula C42H43F5N4O4 and a molecular weight of 762.82 g/mol. Its IUPAC name is methyl 2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]phenyl]methyl]amino]piperidin-1-yl]-2-methylpropanoate.

Molecular Properties

• Compound Name: methyl 2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]phenyl]methyl]amino]piperidin-1-yl]-2-methylpropanoate
• PubChem CID: 162543822
• Molecular Formula: C42H43F5N4O4
• Molecular Weight: 762.82 g/mol
• Exact Mass: 762.32
• IUPAC Name: methyl 2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]phenyl]methyl]amino]piperidin-1-yl]-2-methylpropanoate
• SMILES: COC(=O)C(C)(C)N1CCC(N(Cc2ccc(C3=CC=C(C(F)(F)F)CC3)cc2)C(=O)Cn2c(CCc3cccc(F)c3F)nc(=O)c3ccccc32)CC1
• InChI: InChI=1S/C42H43F5N4O4/c1-41(2,40(54)55-3)49-23-21-32(22-24-49)50(25-27-11-13-28(14-12-27)29-15-18-31(19-16-29)42(45,46)47)37(52)26-51-35-10-5-4-8-33(35)39(53)48-36(51)20-17-30-7-6-9-34(43)38(30)44/h4-15,18,32H,16-17,19-26H2,1-3H3
• InChIKey: NNMCYJAMJLOOQP-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 84.74 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.82
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]phenyl]methyl]amino]piperidin-1-yl]-2-methylpropanoate (CID 162543822) is methyl 2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]phenyl]methyl]amino]piperidin-1-yl]-2-methylpropanoate.

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

The canonical SMILES for methyl 2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]phenyl]methyl]amino]piperidin-1-yl]-2-methylpropanoate is COC(=O)C(C)(C)N1CCC(N(Cc2ccc(C3=CC=C(C(F)(F)F)CC3)cc2)C(=O)Cn2c(CCc3cccc(F)c3F)nc(=O)c3ccccc32)CC1.

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

The InChIKey is NNMCYJAMJLOOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43F5N4O4/c1-41(2,40(54)55-3)49-23-21-32(22-24-49)50(25-27-11-13-28(14-12-27)29-15-18-31(19-16-29)42(45,46)47)37(52)26-51-35-10-5-4-8-33(35)39(53)48-36(51)20-17-30-7-6-9-34(43)38(30)44/h4-15,18,32H,16-17,19-26H2,1-3H3.

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

methyl 2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]phenyl]methyl]amino]piperidin-1-yl]-2-methylpropanoate has a molecular weight of 762.82 g/mol, XLogP of 7.57, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]phenyl]methyl]amino]piperidin-1-yl]-2-methylpropanoate is sourced from PubChem (CID 162543822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).