2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-1,8-naphthyridin-1-yl]-N-[2-(3-methylimidazol-4-yl)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide

C38H32F5N5O2 — CID 44536150

IUPAC2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-1,8-naphthyridin-1-yl]-N-[2-(3-methylimidazol-4-yl)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
SMILESCn1cncc1CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(CCc2cccc(F)c2F)cc(=O)c2cccnc21
InChIInChI=1S/C38H32F5N5O2/c1-46-24-44-21-31(46)17-19-47(22-25-7-9-26(10-8-25)27-11-14-29(15-12-27)38(41,42)43)35(50)23-48-30(16-13-28-4-2-6-33(39)36(28)40)20-34(49)32-5-3-18-45-37(32)48/h2-12,14-15,18,20-21,24H,13,16-17,19,22-23H2,1H3
InChIKeyIHIRYLWVVSEQPI-UHFFFAOYSA-N
MW685.70 g/mol
LogP7.15
Rot. Bonds11

About 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-1,8-naphthyridin-1-yl]-N-[2-(3-methylimidazol-4-yl)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide

2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-1,8-naphthyridin-1-yl]-N-[2-(3-methylimidazol-4-yl)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (PubChem CID 44536150) has the molecular formula C38H32F5N5O2 and a molecular weight of 685.70 g/mol. Its IUPAC name is 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-1,8-naphthyridin-1-yl]-N-[2-(3-methylimidazol-4-yl)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-1,8-naphthyridin-1-yl]-N-[2-(3-methylimidazol-4-yl)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
PubChem CID44536150
Molecular FormulaC38H32F5N5O2
Molecular Weight685.70 g/mol
Exact Mass685.25
IUPAC Name2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-1,8-naphthyridin-1-yl]-N-[2-(3-methylimidazol-4-yl)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
SMILESCn1cncc1CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(CCc2cccc(F)c2F)cc(=O)c2cccnc21
InChIInChI=1S/C38H32F5N5O2/c1-46-24-44-21-31(46)17-19-47(22-25-7-9-26(10-8-25)27-11-14-29(15-12-27)38(41,42)43)35(50)23-48-30(16-13-28-4-2-6-33(39)36(28)40)20-34(49)32-5-3-18-45-37(32)48/h2-12,14-15,18,20-21,24H,13,16-17,19,22-23H2,1H3
InChIKeyIHIRYLWVVSEQPI-UHFFFAOYSA-N
XLogP7.15
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.70
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-1,8-naphthyridin-1-yl]-N-[2-(3-methylimidazol-4-yl)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-1,8-naphthyridin-1-yl]-N-[2-(3-methylimidazol-4-yl)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The IUPAC name of 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-1,8-naphthyridin-1-yl]-N-[2-(3-methylimidazol-4-yl)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (CID 44536150) is 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-1,8-naphthyridin-1-yl]-N-[2-(3-methylimidazol-4-yl)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.
What is the SMILES notation for 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-1,8-naphthyridin-1-yl]-N-[2-(3-methylimidazol-4-yl)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The canonical SMILES for 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-1,8-naphthyridin-1-yl]-N-[2-(3-methylimidazol-4-yl)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is Cn1cncc1CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(CCc2cccc(F)c2F)cc(=O)c2cccnc21.
What is the InChIKey of 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-1,8-naphthyridin-1-yl]-N-[2-(3-methylimidazol-4-yl)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The InChIKey is IHIRYLWVVSEQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32F5N5O2/c1-46-24-44-21-31(46)17-19-47(22-25-7-9-26(10-8-25)27-11-14-29(15-12-27)38(41,42)43)35(50)23-48-30(16-13-28-4-2-6-33(39)36(28)40)20-34(49)32-5-3-18-45-37(32)48/h2-12,14-15,18,20-21,24H,13,16-17,19,22-23H2,1H3.
What are the key properties of 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-1,8-naphthyridin-1-yl]-N-[2-(3-methylimidazol-4-yl)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-1,8-naphthyridin-1-yl]-N-[2-(3-methylimidazol-4-yl)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide has a molecular weight of 685.70 g/mol, XLogP of 7.15, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-1,8-naphthyridin-1-yl]-N-[2-(3-methylimidazol-4-yl)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 44536150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).