N'-[3-[[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-N-[2-methyl-3-[[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]butanediamide

C47H48Cl2F3N13O3 — CID 90914050

About N'-[3-[[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-N-[2-methyl-3-[[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]butanediamide

N'-[3-[[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-N-[2-methyl-3-[[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]butanediamide (PubChem CID 90914050) has the molecular formula C47H48Cl2F3N13O3 and a molecular weight of 970.89 g/mol. Its IUPAC name is N'-[3-[[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-N-[2-methyl-3-[[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]butanediamide.

Molecular Properties

• Compound Name: N'-[3-[[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-N-[2-methyl-3-[[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]butanediamide
• PubChem CID: 90914050
• Molecular Formula: C47H48Cl2F3N13O3
• Molecular Weight: 970.89 g/mol
• Exact Mass: 969.33
• IUPAC Name: N'-[3-[[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-N-[2-methyl-3-[[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]butanediamide
• SMILES: Cc1c(NC(=O)CCC(=O)Nc2cccc(Nc3ncnc(N4CCN(c5cccc(Cl)c5Cl)CC4)n3)c2C)cccc1Nc1ncnc(N2CCC(OCc3ccc(C(F)(F)F)cc3)CC2)n1
• InChI: InChI=1S/C47H48Cl2F3N13O3/c1-29-35(7-4-9-37(29)59-43-53-27-55-45(61-43)64-20-18-33(19-21-64)68-26-31-12-14-32(15-13-31)47(50,51)52)57-40(66)16-17-41(67)58-36-8-5-10-38(30(36)2)60-44-54-28-56-46(62-44)65-24-22-63(23-25-65)39-11-3-6-34(48)42(39)49/h3-15,27-28,33H,16-26H2,1-2H3,(H,57,66)(H,58,67)(H,53,55,59,61)(H,54,56,60,62)
• InChIKey: QBJBHBHBKXGRTE-UHFFFAOYSA-N
• XLogP: 9.36
• TPSA: 178.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	970.89
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of N'-[3-[[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-N-[2-methyl-3-[[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]butanediamide?

The IUPAC name of N'-[3-[[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-N-[2-methyl-3-[[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]butanediamide (CID 90914050) is N'-[3-[[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-N-[2-methyl-3-[[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]butanediamide.

What is the SMILES notation for N'-[3-[[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-N-[2-methyl-3-[[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]butanediamide?

The canonical SMILES for N'-[3-[[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-N-[2-methyl-3-[[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]butanediamide is Cc1c(NC(=O)CCC(=O)Nc2cccc(Nc3ncnc(N4CCN(c5cccc(Cl)c5Cl)CC4)n3)c2C)cccc1Nc1ncnc(N2CCC(OCc3ccc(C(F)(F)F)cc3)CC2)n1.

What is the InChIKey of N'-[3-[[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-N-[2-methyl-3-[[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]butanediamide?

The InChIKey is QBJBHBHBKXGRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H48Cl2F3N13O3/c1-29-35(7-4-9-37(29)59-43-53-27-55-45(61-43)64-20-18-33(19-21-64)68-26-31-12-14-32(15-13-31)47(50,51)52)57-40(66)16-17-41(67)58-36-8-5-10-38(30(36)2)60-44-54-28-56-46(62-44)65-24-22-63(23-25-65)39-11-3-6-34(48)42(39)49/h3-15,27-28,33H,16-26H2,1-2H3,(H,57,66)(H,58,67)(H,53,55,59,61)(H,54,56,60,62).

What are the key properties of N'-[3-[[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-N-[2-methyl-3-[[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]butanediamide?

N'-[3-[[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-N-[2-methyl-3-[[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]butanediamide has a molecular weight of 970.89 g/mol, XLogP of 9.36, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[3-[[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-N-[2-methyl-3-[[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]butanediamide is sourced from PubChem (CID 90914050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).