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

C40H44F3N9O4 — CID 170181701

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

3-[4-[1-[2-[4-[4-[[4-anilino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione (PubChem CID 170181701) has the molecular formula C40H44F3N9O4 and a molecular weight of 771.85 g/mol. Its IUPAC name is 3-[4-[1-[2-[4-[4-[[4-anilino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[1-[2-[4-[4-[[4-anilino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione
• PubChem CID: 170181701
• Molecular Formula: C40H44F3N9O4
• Molecular Weight: 771.85 g/mol
• Exact Mass: 771.35
• IUPAC Name: 3-[4-[1-[2-[4-[4-[[4-anilino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione
• SMILES: COc1cc(N2CCN(C(=O)CN3CCC(c4ccc(NC5CCC(=O)NC5=O)cc4)CC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(Nc2ccccc2)n1
• InChI: InChI=1S/C40H44F3N9O4/c1-56-34-23-30(11-12-32(34)47-39-44-24-31(40(41,42)43)37(49-39)46-28-5-3-2-4-6-28)51-19-21-52(22-20-51)36(54)25-50-17-15-27(16-18-50)26-7-9-29(10-8-26)45-33-13-14-35(53)48-38(33)55/h2-12,23-24,27,33,45H,13-22,25H2,1H3,(H,48,53,55)(H2,44,46,47,49)
• InChIKey: KSGDNYAKVWAJQN-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 144.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	771.85
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[4-[1-[2-[4-[4-[[4-anilino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione (CID 170181701) is 3-[4-[1-[2-[4-[4-[[4-anilino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione.

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

The canonical SMILES for 3-[4-[1-[2-[4-[4-[[4-anilino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione is COc1cc(N2CCN(C(=O)CN3CCC(c4ccc(NC5CCC(=O)NC5=O)cc4)CC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(Nc2ccccc2)n1.

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

The InChIKey is KSGDNYAKVWAJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44F3N9O4/c1-56-34-23-30(11-12-32(34)47-39-44-24-31(40(41,42)43)37(49-39)46-28-5-3-2-4-6-28)51-19-21-52(22-20-51)36(54)25-50-17-15-27(16-18-50)26-7-9-29(10-8-26)45-33-13-14-35(53)48-38(33)55/h2-12,23-24,27,33,45H,13-22,25H2,1H3,(H,48,53,55)(H2,44,46,47,49).

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

3-[4-[1-[2-[4-[4-[[4-anilino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione has a molecular weight of 771.85 g/mol, XLogP of 5.74, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-[2-[4-[4-[[4-anilino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 170181701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).