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

C33H26ClF3N4O — CID 67091756

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

2-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-(naphthalen-1-ylmethyl)benzamide (PubChem CID 67091756) has the molecular formula C33H26ClF3N4O and a molecular weight of 587.05 g/mol. Its IUPAC name is 2-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-(naphthalen-1-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 2-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-(naphthalen-1-ylmethyl)benzamide
• PubChem CID: 67091756
• Molecular Formula: C33H26ClF3N4O
• Molecular Weight: 587.05 g/mol
• Exact Mass: 586.17
• IUPAC Name: 2-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-(naphthalen-1-ylmethyl)benzamide
• SMILES: O=C(NCc1cccc2ccccc12)c1ccccc1-c1cnc2c(c1)N(Cc1cc(Cl)ccc1C(F)(F)F)CCN2
• InChI: InChI=1S/C33H26ClF3N4O/c34-25-12-13-29(33(35,36)37)24(16-25)20-41-15-14-38-31-30(41)17-23(19-39-31)27-10-3-4-11-28(27)32(42)40-18-22-8-5-7-21-6-1-2-9-26(21)22/h1-13,16-17,19H,14-15,18,20H2,(H,38,39)(H,40,42)
• InChIKey: KBTMFMOAIIFWNR-UHFFFAOYSA-N
• XLogP: 7.94
• TPSA: 57.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.05
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-(naphthalen-1-ylmethyl)benzamide (CID 67091756) is 2-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-(naphthalen-1-ylmethyl)benzamide.

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

The canonical SMILES for 2-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-(naphthalen-1-ylmethyl)benzamide is O=C(NCc1cccc2ccccc12)c1ccccc1-c1cnc2c(c1)N(Cc1cc(Cl)ccc1C(F)(F)F)CCN2.

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

The InChIKey is KBTMFMOAIIFWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26ClF3N4O/c34-25-12-13-29(33(35,36)37)24(16-25)20-41-15-14-38-31-30(41)17-23(19-39-31)27-10-3-4-11-28(27)32(42)40-18-22-8-5-7-21-6-1-2-9-26(21)22/h1-13,16-17,19H,14-15,18,20H2,(H,38,39)(H,40,42).

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

2-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-(naphthalen-1-ylmethyl)benzamide has a molecular weight of 587.05 g/mol, XLogP of 7.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-(naphthalen-1-ylmethyl)benzamide is sourced from PubChem (CID 67091756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).