2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-1,8-naphthyridin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidin-1-yl]-2-methylpropanoic acid

C41H39F5N4O4 — CID 25008295

IUPAC2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-1,8-naphthyridin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidin-1-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)N1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)Cn2c(CCc3cccc(F)c3F)cc(=O)c3cccnc32)CC1
InChIInChI=1S/C41H39F5N4O4/c1-40(2,39(53)54)48-21-18-31(19-22-48)49(24-26-8-10-27(11-9-26)28-12-15-30(16-13-28)41(44,45)46)36(52)25-50-32(17-14-29-5-3-7-34(42)37(29)43)23-35(51)33-6-4-20-47-38(33)50/h3-13,15-16,20,23,31H,14,17-19,21-22,24-25H2,1-2H3,(H,53,54)
InChIKeyVQPYHVMGJXUVCR-UHFFFAOYSA-N
MW746.78 g/mol
LogP7.50
Rot. Bonds11

About 2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-1,8-naphthyridin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidin-1-yl]-2-methylpropanoic acid

2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-1,8-naphthyridin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidin-1-yl]-2-methylpropanoic acid (PubChem CID 25008295) has the molecular formula C41H39F5N4O4 and a molecular weight of 746.78 g/mol. Its IUPAC name is 2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-1,8-naphthyridin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidin-1-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-1,8-naphthyridin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidin-1-yl]-2-methylpropanoic acid
PubChem CID25008295
Molecular FormulaC41H39F5N4O4
Molecular Weight746.78 g/mol
Exact Mass746.29
IUPAC Name2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-1,8-naphthyridin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidin-1-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)N1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)Cn2c(CCc3cccc(F)c3F)cc(=O)c3cccnc32)CC1
InChIInChI=1S/C41H39F5N4O4/c1-40(2,39(53)54)48-21-18-31(19-22-48)49(24-26-8-10-27(11-9-26)28-12-15-30(16-13-28)41(44,45)46)36(52)25-50-32(17-14-29-5-3-7-34(42)37(29)43)23-35(51)33-6-4-20-47-38(33)50/h3-13,15-16,20,23,31H,14,17-19,21-22,24-25H2,1-2H3,(H,53,54)
InChIKeyVQPYHVMGJXUVCR-UHFFFAOYSA-N
XLogP7.50
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.78
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-1,8-naphthyridin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidin-1-yl]-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-1,8-naphthyridin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidin-1-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-1,8-naphthyridin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidin-1-yl]-2-methylpropanoic acid (CID 25008295) is 2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-1,8-naphthyridin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidin-1-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-1,8-naphthyridin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidin-1-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-1,8-naphthyridin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidin-1-yl]-2-methylpropanoic acid is CC(C)(C(=O)O)N1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)Cn2c(CCc3cccc(F)c3F)cc(=O)c3cccnc32)CC1.
What is the InChIKey of 2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-1,8-naphthyridin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidin-1-yl]-2-methylpropanoic acid?
The InChIKey is VQPYHVMGJXUVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39F5N4O4/c1-40(2,39(53)54)48-21-18-31(19-22-48)49(24-26-8-10-27(11-9-26)28-12-15-30(16-13-28)41(44,45)46)36(52)25-50-32(17-14-29-5-3-7-34(42)37(29)43)23-35(51)33-6-4-20-47-38(33)50/h3-13,15-16,20,23,31H,14,17-19,21-22,24-25H2,1-2H3,(H,53,54).
What are the key properties of 2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-1,8-naphthyridin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidin-1-yl]-2-methylpropanoic acid?
2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-1,8-naphthyridin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidin-1-yl]-2-methylpropanoic acid has a molecular weight of 746.78 g/mol, XLogP of 7.50, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-1,8-naphthyridin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidin-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 25008295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).