4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-(2,2-diphenylethyl)benzamide

C36H30ClF3N4O — CID 58327922

About 4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-(2,2-diphenylethyl)benzamide

4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-(2,2-diphenylethyl)benzamide (PubChem CID 58327922) has the molecular formula C36H30ClF3N4O and a molecular weight of 627.11 g/mol. Its IUPAC name is 4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-(2,2-diphenylethyl)benzamide.

Molecular Properties

• Compound Name: 4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-(2,2-diphenylethyl)benzamide
• PubChem CID: 58327922
• Molecular Formula: C36H30ClF3N4O
• Molecular Weight: 627.11 g/mol
• Exact Mass: 626.21
• IUPAC Name: 4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-(2,2-diphenylethyl)benzamide
• SMILES: O=C(NCC(c1ccccc1)c1ccccc1)c1ccc(-c2cnc3c(c2)N(Cc2cc(Cl)ccc2C(F)(F)F)CCN3)cc1
• InChI: InChI=1S/C36H30ClF3N4O/c37-30-15-16-32(36(38,39)40)29(19-30)23-44-18-17-41-34-33(44)20-28(21-42-34)24-11-13-27(14-12-24)35(45)43-22-31(25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1-16,19-21,31H,17-18,22-23H2,(H,41,42)(H,43,45)
• InChIKey: SAUFXYNBEKTSRH-UHFFFAOYSA-N
• XLogP: 8.41
• TPSA: 57.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.11
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-(2,2-diphenylethyl)benzamide?

The IUPAC name of 4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-(2,2-diphenylethyl)benzamide (CID 58327922) is 4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-(2,2-diphenylethyl)benzamide.

What is the SMILES notation for 4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-(2,2-diphenylethyl)benzamide?

The canonical SMILES for 4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-(2,2-diphenylethyl)benzamide is O=C(NCC(c1ccccc1)c1ccccc1)c1ccc(-c2cnc3c(c2)N(Cc2cc(Cl)ccc2C(F)(F)F)CCN3)cc1.

What is the InChIKey of 4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-(2,2-diphenylethyl)benzamide?

The InChIKey is SAUFXYNBEKTSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30ClF3N4O/c37-30-15-16-32(36(38,39)40)29(19-30)23-44-18-17-41-34-33(44)20-28(21-42-34)24-11-13-27(14-12-24)35(45)43-22-31(25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1-16,19-21,31H,17-18,22-23H2,(H,41,42)(H,43,45).

What are the key properties of 4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-(2,2-diphenylethyl)benzamide?

4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-(2,2-diphenylethyl)benzamide has a molecular weight of 627.11 g/mol, XLogP of 8.41, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-(2,2-diphenylethyl)benzamide is sourced from PubChem (CID 58327922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).