N-[4-[[4-[5-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperazin-1-yl]methyl]cyclohexyl]-4-[[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylbenzenesulfonamide

C40H51F4N9O5S — CID 170953980

About N-[4-[[4-[5-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperazin-1-yl]methyl]cyclohexyl]-4-[[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylbenzenesulfonamide

N-[4-[[4-[5-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperazin-1-yl]methyl]cyclohexyl]-4-[[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylbenzenesulfonamide (PubChem CID 170953980) has the molecular formula C40H51F4N9O5S and a molecular weight of 845.96 g/mol. Its IUPAC name is N-[4-[[4-[5-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperazin-1-yl]methyl]cyclohexyl]-4-[[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-[[4-[5-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperazin-1-yl]methyl]cyclohexyl]-4-[[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylbenzenesulfonamide
• PubChem CID: 170953980
• Molecular Formula: C40H51F4N9O5S
• Molecular Weight: 845.96 g/mol
• Exact Mass: 845.37
• IUPAC Name: N-[4-[[4-[5-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperazin-1-yl]methyl]cyclohexyl]-4-[[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylbenzenesulfonamide
• SMILES: Cc1cc(S(=O)(=O)NC2CCC(CN3CCN(c4cc(N[C@H]5CCC(=O)NC5=O)ccc4F)CC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(N2CCC[C@](C)(O)C2)n1
• InChI: InChI=1S/C40H51F4N9O5S/c1-25-20-29(9-11-32(25)47-38-45-22-30(40(42,43)44)36(49-38)53-15-3-14-39(2,56)24-53)59(57,58)50-27-6-4-26(5-7-27)23-51-16-18-52(19-17-51)34-21-28(8-10-31(34)41)46-33-12-13-35(54)48-37(33)55/h8-11,20-22,26-27,33,46,50,56H,3-7,12-19,23-24H2,1-2H3,(H,45,47,49)(H,48,54,55)/t26?,27?,33-,39-/m0/s1
• InChIKey: NEJSWNXPOCGCPI-GIKQWCQWSA-N
• XLogP: 4.91
• TPSA: 172.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.96
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	5
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 N-[4-[[4-[5-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperazin-1-yl]methyl]cyclohexyl]-4-[[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylbenzenesulfonamide?

The IUPAC name of N-[4-[[4-[5-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperazin-1-yl]methyl]cyclohexyl]-4-[[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylbenzenesulfonamide (CID 170953980) is N-[4-[[4-[5-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperazin-1-yl]methyl]cyclohexyl]-4-[[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylbenzenesulfonamide.

What is the SMILES notation for N-[4-[[4-[5-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperazin-1-yl]methyl]cyclohexyl]-4-[[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylbenzenesulfonamide?

The canonical SMILES for N-[4-[[4-[5-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperazin-1-yl]methyl]cyclohexyl]-4-[[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)NC2CCC(CN3CCN(c4cc(N[C@H]5CCC(=O)NC5=O)ccc4F)CC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(N2CCC[C@](C)(O)C2)n1.

What is the InChIKey of N-[4-[[4-[5-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperazin-1-yl]methyl]cyclohexyl]-4-[[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylbenzenesulfonamide?

The InChIKey is NEJSWNXPOCGCPI-GIKQWCQWSA-N. The full InChI is InChI=1S/C40H51F4N9O5S/c1-25-20-29(9-11-32(25)47-38-45-22-30(40(42,43)44)36(49-38)53-15-3-14-39(2,56)24-53)59(57,58)50-27-6-4-26(5-7-27)23-51-16-18-52(19-17-51)34-21-28(8-10-31(34)41)46-33-12-13-35(54)48-37(33)55/h8-11,20-22,26-27,33,46,50,56H,3-7,12-19,23-24H2,1-2H3,(H,45,47,49)(H,48,54,55)/t26?,27?,33-,39-/m0/s1.

What are the key properties of N-[4-[[4-[5-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperazin-1-yl]methyl]cyclohexyl]-4-[[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylbenzenesulfonamide?

N-[4-[[4-[5-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperazin-1-yl]methyl]cyclohexyl]-4-[[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylbenzenesulfonamide has a molecular weight of 845.96 g/mol, XLogP of 4.91, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-[5-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperazin-1-yl]methyl]cyclohexyl]-4-[[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylbenzenesulfonamide is sourced from PubChem (CID 170953980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).