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

C31H28ClF3N4O — CID 71158125

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

4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-methyl-N-[(2-methylphenyl)methyl]benzamide (PubChem CID 71158125) has the molecular formula C31H28ClF3N4O and a molecular weight of 565.04 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-methyl-N-[(2-methylphenyl)methyl]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-methyl-N-[(2-methylphenyl)methyl]benzamide
• PubChem CID: 71158125
• Molecular Formula: C31H28ClF3N4O
• Molecular Weight: 565.04 g/mol
• Exact Mass: 564.19
• IUPAC Name: 4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-methyl-N-[(2-methylphenyl)methyl]benzamide
• SMILES: Cc1ccccc1CN(C)C(=O)c1ccc(-c2cnc3c(c2)N(Cc2cc(Cl)ccc2C(F)(F)F)CCN3)cc1
• InChI: InChI=1S/C31H28ClF3N4O/c1-20-5-3-4-6-23(20)18-38(2)30(40)22-9-7-21(8-10-22)24-16-28-29(37-17-24)36-13-14-39(28)19-25-15-26(32)11-12-27(25)31(33,34)35/h3-12,15-17H,13-14,18-19H2,1-2H3,(H,36,37)
• InChIKey: JLMCDGXVGFZXOY-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 48.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.04
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	1
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-methyl-N-[(2-methylphenyl)methyl]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-methyl-N-[(2-methylphenyl)methyl]benzamide (CID 71158125) is 4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-methyl-N-[(2-methylphenyl)methyl]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-methyl-N-[(2-methylphenyl)methyl]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-methyl-N-[(2-methylphenyl)methyl]benzamide is Cc1ccccc1CN(C)C(=O)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-methyl-N-[(2-methylphenyl)methyl]benzamide?

The InChIKey is JLMCDGXVGFZXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClF3N4O/c1-20-5-3-4-6-23(20)18-38(2)30(40)22-9-7-21(8-10-22)24-16-28-29(37-17-24)36-13-14-39(28)19-25-15-26(32)11-12-27(25)31(33,34)35/h3-12,15-17H,13-14,18-19H2,1-2H3,(H,36,37).

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-methyl-N-[(2-methylphenyl)methyl]benzamide?

4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-methyl-N-[(2-methylphenyl)methyl]benzamide has a molecular weight of 565.04 g/mol, XLogP of 7.43, 6 rotatable bonds, 1 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-methyl-N-[(2-methylphenyl)methyl]benzamide is sourced from PubChem (CID 71158125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).