3-[6-[1-[2-[4-[4-[[4-(2-acetylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C44H46F3N9O6 — CID 170181958

About 3-[6-[1-[2-[4-[4-[[4-(2-acetylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[1-[2-[4-[4-[[4-(2-acetylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170181958) has the molecular formula C44H46F3N9O6 and a molecular weight of 853.90 g/mol. Its IUPAC name is 3-[6-[1-[2-[4-[4-[[4-(2-acetylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[1-[2-[4-[4-[[4-(2-acetylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 170181958
• Molecular Formula: C44H46F3N9O6
• Molecular Weight: 853.90 g/mol
• Exact Mass: 853.35
• IUPAC Name: 3-[6-[1-[2-[4-[4-[[4-(2-acetylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: COc1cc(N2CCN(C(=O)CN3CCC(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(Nc2ccccc2C(C)=O)n1
• InChI: InChI=1S/C44H46F3N9O6/c1-26(57)31-5-3-4-6-34(31)49-40-33(44(45,46)47)23-48-43(52-40)50-35-10-8-30(22-37(35)62-2)54-17-19-55(20-18-54)39(59)25-53-15-13-27(14-16-53)28-7-9-32-29(21-28)24-56(42(32)61)36-11-12-38(58)51-41(36)60/h3-10,21-23,27,36H,11-20,24-25H2,1-2H3,(H,51,58,60)(H2,48,49,50,52)
• InChIKey: MBSCOOPZICCJJQ-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 169.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	853.90
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[1-[2-[4-[4-[[4-(2-acetylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[1-[2-[4-[4-[[4-(2-acetylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170181958) is 3-[6-[1-[2-[4-[4-[[4-(2-acetylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[1-[2-[4-[4-[[4-(2-acetylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[1-[2-[4-[4-[[4-(2-acetylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1cc(N2CCN(C(=O)CN3CCC(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(Nc2ccccc2C(C)=O)n1.

What is the InChIKey of 3-[6-[1-[2-[4-[4-[[4-(2-acetylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is MBSCOOPZICCJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46F3N9O6/c1-26(57)31-5-3-4-6-34(31)49-40-33(44(45,46)47)23-48-43(52-40)50-35-10-8-30(22-37(35)62-2)54-17-19-55(20-18-54)39(59)25-53-15-13-27(14-16-53)28-7-9-32-29(21-28)24-56(42(32)61)36-11-12-38(58)51-41(36)60/h3-10,21-23,27,36H,11-20,24-25H2,1-2H3,(H,51,58,60)(H2,48,49,50,52).

What are the key properties of 3-[6-[1-[2-[4-[4-[[4-(2-acetylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[1-[2-[4-[4-[[4-(2-acetylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 853.90 g/mol, XLogP of 5.48, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[1-[2-[4-[4-[[4-(2-acetylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170181958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).