1-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]-N-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenoxy]ethyl]piperidine-4-carboxamide

C41H45F3N8O5 — CID 168752329

About 1-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]-N-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenoxy]ethyl]piperidine-4-carboxamide

1-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]-N-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenoxy]ethyl]piperidine-4-carboxamide (PubChem CID 168752329) has the molecular formula C41H45F3N8O5 and a molecular weight of 786.86 g/mol. Its IUPAC name is 1-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]-N-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenoxy]ethyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]-N-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenoxy]ethyl]piperidine-4-carboxamide
• PubChem CID: 168752329
• Molecular Formula: C41H45F3N8O5
• Molecular Weight: 786.86 g/mol
• Exact Mass: 786.35
• IUPAC Name: 1-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]-N-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenoxy]ethyl]piperidine-4-carboxamide
• SMILES: O=C1CCC(c2ccnc(N3CCC(CN4CCC(C(=O)NCCOc5ccc(-c6cc(Nc7ccc(OC(F)(F)F)cc7)ncn6)cc5)CC4)CC3)c2)C(=O)N1
• InChI: InChI=1S/C41H45F3N8O5/c42-41(43,44)57-33-7-3-31(4-8-33)49-36-24-35(47-26-48-36)28-1-5-32(6-2-28)56-22-17-46-39(54)29-14-18-51(19-15-29)25-27-12-20-52(21-13-27)37-23-30(11-16-45-37)34-9-10-38(53)50-40(34)55/h1-8,11,16,23-24,26-27,29,34H,9-10,12-15,17-22,25H2,(H,46,54)(H,47,48,49)(H,50,53,55)
• InChIKey: JHNBBEXKDNUESO-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 150.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	786.86
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]-N-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenoxy]ethyl]piperidine-4-carboxamide?

The IUPAC name of 1-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]-N-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenoxy]ethyl]piperidine-4-carboxamide (CID 168752329) is 1-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]-N-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenoxy]ethyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]-N-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenoxy]ethyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]-N-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenoxy]ethyl]piperidine-4-carboxamide is O=C1CCC(c2ccnc(N3CCC(CN4CCC(C(=O)NCCOc5ccc(-c6cc(Nc7ccc(OC(F)(F)F)cc7)ncn6)cc5)CC4)CC3)c2)C(=O)N1.

What is the InChIKey of 1-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]-N-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenoxy]ethyl]piperidine-4-carboxamide?

The InChIKey is JHNBBEXKDNUESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45F3N8O5/c42-41(43,44)57-33-7-3-31(4-8-33)49-36-24-35(47-26-48-36)28-1-5-32(6-2-28)56-22-17-46-39(54)29-14-18-51(19-15-29)25-27-12-20-52(21-13-27)37-23-30(11-16-45-37)34-9-10-38(53)50-40(34)55/h1-8,11,16,23-24,26-27,29,34H,9-10,12-15,17-22,25H2,(H,46,54)(H,47,48,49)(H,50,53,55).

What are the key properties of 1-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]-N-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenoxy]ethyl]piperidine-4-carboxamide?

1-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]-N-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenoxy]ethyl]piperidine-4-carboxamide has a molecular weight of 786.86 g/mol, XLogP of 5.82, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]-N-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenoxy]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 168752329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).