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

C38H32F5N5O2 — CID 44536169

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

2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-1,8-naphthyridin-1-yl]-N-(3-imidazol-1-ylpropyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (PubChem CID 44536169) 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-(3-imidazol-1-ylpropyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-1,8-naphthyridin-1-yl]-N-(3-imidazol-1-ylpropyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
• PubChem CID: 44536169
• Molecular Formula: C38H32F5N5O2
• Molecular Weight: 685.70 g/mol
• Exact Mass: 685.25
• IUPAC Name: 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-1,8-naphthyridin-1-yl]-N-(3-imidazol-1-ylpropyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
• SMILES: O=C(Cn1c(CCc2cccc(F)c2F)cc(=O)c2cccnc21)N(CCCn1ccnc1)Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C38H32F5N5O2/c39-33-6-1-4-29(36(33)40)13-16-31-22-34(49)32-5-2-17-45-37(32)48(31)24-35(50)47(20-3-19-46-21-18-44-25-46)23-26-7-9-27(10-8-26)28-11-14-30(15-12-28)38(41,42)43/h1-2,4-12,14-15,17-18,21-22,25H,3,13,16,19-20,23-24H2
• InChIKey: JRGVHFLSVSYVLX-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 73.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.70
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-1,8-naphthyridin-1-yl]-N-(3-imidazol-1-ylpropyl)-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-(3-imidazol-1-ylpropyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (CID 44536169) is 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-1,8-naphthyridin-1-yl]-N-(3-imidazol-1-ylpropyl)-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-(3-imidazol-1-ylpropyl)-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-(3-imidazol-1-ylpropyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is O=C(Cn1c(CCc2cccc(F)c2F)cc(=O)c2cccnc21)N(CCCn1ccnc1)Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1.

What is the InChIKey of 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-1,8-naphthyridin-1-yl]-N-(3-imidazol-1-ylpropyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?

The InChIKey is JRGVHFLSVSYVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32F5N5O2/c39-33-6-1-4-29(36(33)40)13-16-31-22-34(49)32-5-2-17-45-37(32)48(31)24-35(50)47(20-3-19-46-21-18-44-25-46)23-26-7-9-27(10-8-26)28-11-14-30(15-12-28)38(41,42)43/h1-2,4-12,14-15,17-18,21-22,25H,3,13,16,19-20,23-24H2.

What are the key properties of 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-1,8-naphthyridin-1-yl]-N-(3-imidazol-1-ylpropyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?

2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-1,8-naphthyridin-1-yl]-N-(3-imidazol-1-ylpropyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide has a molecular weight of 685.70 g/mol, XLogP of 7.46, 12 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-(3-imidazol-1-ylpropyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 44536169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).