N-[4-[[2-[4-[[4-[2-[4-[5-(2,6-dioxopiperidin-3-yl)-4-fluoro-2-pyridinyl]piperazin-1-yl]ethyl]piperidin-1-yl]carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-fluorobenzamide

C46H46F5N11O4 — CID 178100383

About N-[4-[[2-[4-[[4-[2-[4-[5-(2,6-dioxopiperidin-3-yl)-4-fluoro-2-pyridinyl]piperazin-1-yl]ethyl]piperidin-1-yl]carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-fluorobenzamide

N-[4-[[2-[4-[[4-[2-[4-[5-(2,6-dioxopiperidin-3-yl)-4-fluoro-2-pyridinyl]piperazin-1-yl]ethyl]piperidin-1-yl]carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-fluorobenzamide (PubChem CID 178100383) has the molecular formula C46H46F5N11O4 and a molecular weight of 911.94 g/mol. Its IUPAC name is N-[4-[[2-[4-[[4-[2-[4-[5-(2,6-dioxopiperidin-3-yl)-4-fluoro-2-pyridinyl]piperazin-1-yl]ethyl]piperidin-1-yl]carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: N-[4-[[2-[4-[[4-[2-[4-[5-(2,6-dioxopiperidin-3-yl)-4-fluoro-2-pyridinyl]piperazin-1-yl]ethyl]piperidin-1-yl]carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-fluorobenzamide
• PubChem CID: 178100383
• Molecular Formula: C46H46F5N11O4
• Molecular Weight: 911.94 g/mol
• Exact Mass: 911.37
• IUPAC Name: N-[4-[[2-[4-[[4-[2-[4-[5-(2,6-dioxopiperidin-3-yl)-4-fluoro-2-pyridinyl]piperazin-1-yl]ethyl]piperidin-1-yl]carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-fluorobenzamide
• SMILES: O=C1CCC(c2cnc(N3CCN(CCC4CCN(NC(=O)c5ccc(Nc6ncc(C(F)(F)F)c(Nc7ccc(NC(=O)c8ccccc8F)cc7)n6)cc5)CC4)CC3)cc2F)C(=O)N1
• InChI: InChI=1S/C46H46F5N11O4/c47-37-4-2-1-3-34(37)44(66)55-31-11-9-30(10-12-31)54-41-36(46(49,50)51)27-53-45(58-41)56-32-7-5-29(6-8-32)42(64)59-62-19-16-28(17-20-62)15-18-60-21-23-61(24-22-60)39-25-38(48)35(26-52-39)33-13-14-40(63)57-43(33)65/h1-12,25-28,33H,13-24H2,(H,55,66)(H,59,64)(H,57,63,65)(H2,53,54,56,58)
• InChIKey: SDNMHVQQDAZVBZ-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 176.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	911.94
LogP ≤ 5	7.00
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-[[2-[4-[[4-[2-[4-[5-(2,6-dioxopiperidin-3-yl)-4-fluoro-2-pyridinyl]piperazin-1-yl]ethyl]piperidin-1-yl]carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-fluorobenzamide?

The IUPAC name of N-[4-[[2-[4-[[4-[2-[4-[5-(2,6-dioxopiperidin-3-yl)-4-fluoro-2-pyridinyl]piperazin-1-yl]ethyl]piperidin-1-yl]carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-fluorobenzamide (CID 178100383) is N-[4-[[2-[4-[[4-[2-[4-[5-(2,6-dioxopiperidin-3-yl)-4-fluoro-2-pyridinyl]piperazin-1-yl]ethyl]piperidin-1-yl]carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-fluorobenzamide.

What is the SMILES notation for N-[4-[[2-[4-[[4-[2-[4-[5-(2,6-dioxopiperidin-3-yl)-4-fluoro-2-pyridinyl]piperazin-1-yl]ethyl]piperidin-1-yl]carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-fluorobenzamide?

The canonical SMILES for N-[4-[[2-[4-[[4-[2-[4-[5-(2,6-dioxopiperidin-3-yl)-4-fluoro-2-pyridinyl]piperazin-1-yl]ethyl]piperidin-1-yl]carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-fluorobenzamide is O=C1CCC(c2cnc(N3CCN(CCC4CCN(NC(=O)c5ccc(Nc6ncc(C(F)(F)F)c(Nc7ccc(NC(=O)c8ccccc8F)cc7)n6)cc5)CC4)CC3)cc2F)C(=O)N1.

What is the InChIKey of N-[4-[[2-[4-[[4-[2-[4-[5-(2,6-dioxopiperidin-3-yl)-4-fluoro-2-pyridinyl]piperazin-1-yl]ethyl]piperidin-1-yl]carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-fluorobenzamide?

The InChIKey is SDNMHVQQDAZVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46F5N11O4/c47-37-4-2-1-3-34(37)44(66)55-31-11-9-30(10-12-31)54-41-36(46(49,50)51)27-53-45(58-41)56-32-7-5-29(6-8-32)42(64)59-62-19-16-28(17-20-62)15-18-60-21-23-61(24-22-60)39-25-38(48)35(26-52-39)33-13-14-40(63)57-43(33)65/h1-12,25-28,33H,13-24H2,(H,55,66)(H,59,64)(H,57,63,65)(H2,53,54,56,58).

What are the key properties of N-[4-[[2-[4-[[4-[2-[4-[5-(2,6-dioxopiperidin-3-yl)-4-fluoro-2-pyridinyl]piperazin-1-yl]ethyl]piperidin-1-yl]carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-fluorobenzamide?

N-[4-[[2-[4-[[4-[2-[4-[5-(2,6-dioxopiperidin-3-yl)-4-fluoro-2-pyridinyl]piperazin-1-yl]ethyl]piperidin-1-yl]carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-fluorobenzamide has a molecular weight of 911.94 g/mol, XLogP of 7.00, 13 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-[4-[[4-[2-[4-[5-(2,6-dioxopiperidin-3-yl)-4-fluoro-2-pyridinyl]piperazin-1-yl]ethyl]piperidin-1-yl]carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-fluorobenzamide is sourced from PubChem (CID 178100383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).