2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;4-(trifluoromethoxy)benzamide

C29H23Cl2F3N4O4 — CID 68705161

About 2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;4-(trifluoromethoxy)benzamide

2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;4-(trifluoromethoxy)benzamide (PubChem CID 68705161) has the molecular formula C29H23Cl2F3N4O4 and a molecular weight of 619.43 g/mol. Its IUPAC name is 2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;4-(trifluoromethoxy)benzamide.

Molecular Properties

• Compound Name: 2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;4-(trifluoromethoxy)benzamide
• PubChem CID: 68705161
• Molecular Formula: C29H23Cl2F3N4O4
• Molecular Weight: 619.43 g/mol
• Exact Mass: 618.10
• IUPAC Name: 2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;4-(trifluoromethoxy)benzamide
• SMILES: NC(=O)c1ccc(OC(F)(F)F)cc1.O=C(O)c1ccccc1-c1cnc2c(c1)N(Cc1cc(Cl)ccc1Cl)CCN2
• InChI: InChI=1S/C21H17Cl2N3O2.C8H6F3NO2/c22-15-5-6-18(23)14(9-15)12-26-8-7-24-20-19(26)10-13(11-25-20)16-3-1-2-4-17(16)21(27)28;9-8(10,11)14-6-3-1-5(2-4-6)7(12)13/h1-6,9-11H,7-8,12H2,(H,24,25)(H,27,28);1-4H,(H2,12,13)
• InChIKey: URDOMIOPNSWNDH-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 117.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.43
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;4-(trifluoromethoxy)benzamide?

The IUPAC name of 2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;4-(trifluoromethoxy)benzamide (CID 68705161) is 2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;4-(trifluoromethoxy)benzamide.

What is the SMILES notation for 2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;4-(trifluoromethoxy)benzamide?

The canonical SMILES for 2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;4-(trifluoromethoxy)benzamide is NC(=O)c1ccc(OC(F)(F)F)cc1.O=C(O)c1ccccc1-c1cnc2c(c1)N(Cc1cc(Cl)ccc1Cl)CCN2.

What is the InChIKey of 2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;4-(trifluoromethoxy)benzamide?

The InChIKey is URDOMIOPNSWNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N3O2.C8H6F3NO2/c22-15-5-6-18(23)14(9-15)12-26-8-7-24-20-19(26)10-13(11-25-20)16-3-1-2-4-17(16)21(27)28;9-8(10,11)14-6-3-1-5(2-4-6)7(12)13/h1-6,9-11H,7-8,12H2,(H,24,25)(H,27,28);1-4H,(H2,12,13).

What are the key properties of 2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;4-(trifluoromethoxy)benzamide?

2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;4-(trifluoromethoxy)benzamide has a molecular weight of 619.43 g/mol, XLogP of 6.87, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 68705161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).