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

C31H28ClF3N4O2 — CID 58327936

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

3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[(2-methoxyphenyl)methyl]-N-methylbenzamide (PubChem CID 58327936) has the molecular formula C31H28ClF3N4O2 and a molecular weight of 581.04 g/mol. Its IUPAC name is 3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[(2-methoxyphenyl)methyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[(2-methoxyphenyl)methyl]-N-methylbenzamide
• PubChem CID: 58327936
• Molecular Formula: C31H28ClF3N4O2
• Molecular Weight: 581.04 g/mol
• Exact Mass: 580.19
• IUPAC Name: 3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[(2-methoxyphenyl)methyl]-N-methylbenzamide
• SMILES: COc1ccccc1CN(C)C(=O)c1cccc(-c2cnc3c(c2)N(Cc2cc(Cl)ccc2C(F)(F)F)CCN3)c1
• InChI: InChI=1S/C31H28ClF3N4O2/c1-38(18-22-6-3-4-9-28(22)41-2)30(40)21-8-5-7-20(14-21)23-16-27-29(37-17-23)36-12-13-39(27)19-24-15-25(32)10-11-26(24)31(33,34)35/h3-11,14-17H,12-13,18-19H2,1-2H3,(H,36,37)
• InChIKey: JSYJLXXUTBVXEH-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 57.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.04
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[(2-methoxyphenyl)methyl]-N-methylbenzamide (CID 58327936) is 3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[(2-methoxyphenyl)methyl]-N-methylbenzamide.

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

The canonical SMILES for 3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[(2-methoxyphenyl)methyl]-N-methylbenzamide is COc1ccccc1CN(C)C(=O)c1cccc(-c2cnc3c(c2)N(Cc2cc(Cl)ccc2C(F)(F)F)CCN3)c1.

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

The InChIKey is JSYJLXXUTBVXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClF3N4O2/c1-38(18-22-6-3-4-9-28(22)41-2)30(40)21-8-5-7-20(14-21)23-16-27-29(37-17-23)36-12-13-39(27)19-24-15-25(32)10-11-26(24)31(33,34)35/h3-11,14-17H,12-13,18-19H2,1-2H3,(H,36,37).

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

3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[(2-methoxyphenyl)methyl]-N-methylbenzamide has a molecular weight of 581.04 g/mol, XLogP of 7.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[(2-methoxyphenyl)methyl]-N-methylbenzamide is sourced from PubChem (CID 58327936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).