2-[(3R,5S)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]piperidin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide

C41H43Cl4F3N8O4 — CID 142727212

About 2-[(3R,5S)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]piperidin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide

2-[(3R,5S)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]piperidin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide (PubChem CID 142727212) has the molecular formula C41H43Cl4F3N8O4 and a molecular weight of 910.65 g/mol. Its IUPAC name is 2-[(3R,5S)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]piperidin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(3R,5S)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]piperidin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide
• PubChem CID: 142727212
• Molecular Formula: C41H43Cl4F3N8O4
• Molecular Weight: 910.65 g/mol
• Exact Mass: 908.21
• IUPAC Name: 2-[(3R,5S)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]piperidin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide
• SMILES: COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(C(F)(F)F)c(N2C[C@H](CC(=O)NCc3ccc(Cl)c(Cl)c3)C[C@H](CC(=O)NCc3ccc(Cl)c(Cl)c3)C2)n1
• InChI: InChI=1S/C41H43Cl4F3N8O4/c1-24(57)54-9-11-55(12-10-54)29-5-8-35(36(18-29)60-2)52-40-51-21-30(41(46,47)48)39(53-40)56-22-27(16-37(58)49-19-25-3-6-31(42)33(44)14-25)13-28(23-56)17-38(59)50-20-26-4-7-32(43)34(45)15-26/h3-8,14-15,18,21,27-28H,9-13,16-17,19-20,22-23H2,1-2H3,(H,49,58)(H,50,59)(H,51,52,53)/t27-,28+
• InChIKey: BTPJLALZHZNGOI-HNRBIFIRSA-N
• XLogP: 8.39
• TPSA: 132.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	910.65
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5S)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]piperidin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide?

The IUPAC name of 2-[(3R,5S)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]piperidin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide (CID 142727212) is 2-[(3R,5S)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]piperidin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide.

What is the SMILES notation for 2-[(3R,5S)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]piperidin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide?

The canonical SMILES for 2-[(3R,5S)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]piperidin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide is COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(C(F)(F)F)c(N2C[C@H](CC(=O)NCc3ccc(Cl)c(Cl)c3)C[C@H](CC(=O)NCc3ccc(Cl)c(Cl)c3)C2)n1.

What is the InChIKey of 2-[(3R,5S)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]piperidin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide?

The InChIKey is BTPJLALZHZNGOI-HNRBIFIRSA-N. The full InChI is InChI=1S/C41H43Cl4F3N8O4/c1-24(57)54-9-11-55(12-10-54)29-5-8-35(36(18-29)60-2)52-40-51-21-30(41(46,47)48)39(53-40)56-22-27(16-37(58)49-19-25-3-6-31(42)33(44)14-25)13-28(23-56)17-38(59)50-20-26-4-7-32(43)34(45)15-26/h3-8,14-15,18,21,27-28H,9-13,16-17,19-20,22-23H2,1-2H3,(H,49,58)(H,50,59)(H,51,52,53)/t27-,28+.

What are the key properties of 2-[(3R,5S)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]piperidin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide?

2-[(3R,5S)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]piperidin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide has a molecular weight of 910.65 g/mol, XLogP of 8.39, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,5S)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]piperidin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide is sourced from PubChem (CID 142727212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).