N-[1-[4-[[4-(2-acetylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]azetidin-3-yl]-2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-N-methylacetamide

C42H46F3N9O5 — CID 170181972

About N-[1-[4-[[4-(2-acetylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]azetidin-3-yl]-2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-N-methylacetamide

N-[1-[4-[[4-(2-acetylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]azetidin-3-yl]-2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-N-methylacetamide (PubChem CID 170181972) has the molecular formula C42H46F3N9O5 and a molecular weight of 813.88 g/mol. Its IUPAC name is N-[1-[4-[[4-(2-acetylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]azetidin-3-yl]-2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: N-[1-[4-[[4-(2-acetylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]azetidin-3-yl]-2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-N-methylacetamide
• PubChem CID: 170181972
• Molecular Formula: C42H46F3N9O5
• Molecular Weight: 813.88 g/mol
• Exact Mass: 813.36
• IUPAC Name: N-[1-[4-[[4-(2-acetylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]azetidin-3-yl]-2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-N-methylacetamide
• SMILES: COc1cc(N2CC(N(C)C(=O)CN3CCC(c4ccc(NC5CCC(=O)NC5=O)cc4)CC3)C2)ccc1Nc1ncc(C(F)(F)F)c(Nc2ccccc2C(C)=O)n1
• InChI: InChI=1S/C42H46F3N9O5/c1-25(55)31-6-4-5-7-33(31)48-39-32(42(43,44)45)21-46-41(51-39)49-34-13-12-29(20-36(34)59-3)54-22-30(23-54)52(2)38(57)24-53-18-16-27(17-19-53)26-8-10-28(11-9-26)47-35-14-15-37(56)50-40(35)58/h4-13,20-21,27,30,35,47H,14-19,22-24H2,1-3H3,(H,50,56,58)(H2,46,48,49,51)
• InChIKey: LKOUWJIWCDQBAC-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 161.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	813.88
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	4
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-[1-[4-[[4-(2-acetylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]azetidin-3-yl]-2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-N-methylacetamide?

The IUPAC name of N-[1-[4-[[4-(2-acetylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]azetidin-3-yl]-2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-N-methylacetamide (CID 170181972) is N-[1-[4-[[4-(2-acetylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]azetidin-3-yl]-2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-N-methylacetamide.

What is the SMILES notation for N-[1-[4-[[4-(2-acetylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]azetidin-3-yl]-2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-N-methylacetamide?

The canonical SMILES for N-[1-[4-[[4-(2-acetylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]azetidin-3-yl]-2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-N-methylacetamide is COc1cc(N2CC(N(C)C(=O)CN3CCC(c4ccc(NC5CCC(=O)NC5=O)cc4)CC3)C2)ccc1Nc1ncc(C(F)(F)F)c(Nc2ccccc2C(C)=O)n1.

What is the InChIKey of N-[1-[4-[[4-(2-acetylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]azetidin-3-yl]-2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-N-methylacetamide?

The InChIKey is LKOUWJIWCDQBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46F3N9O5/c1-25(55)31-6-4-5-7-33(31)48-39-32(42(43,44)45)21-46-41(51-39)49-34-13-12-29(20-36(34)59-3)54-22-30(23-54)52(2)38(57)24-53-18-16-27(17-19-53)26-8-10-28(11-9-26)47-35-14-15-37(56)50-40(35)58/h4-13,20-21,27,30,35,47H,14-19,22-24H2,1-3H3,(H,50,56,58)(H2,46,48,49,51).

What are the key properties of N-[1-[4-[[4-(2-acetylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]azetidin-3-yl]-2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-N-methylacetamide?

N-[1-[4-[[4-(2-acetylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]azetidin-3-yl]-2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-N-methylacetamide has a molecular weight of 813.88 g/mol, XLogP of 5.94, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[[4-(2-acetylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]azetidin-3-yl]-2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-N-methylacetamide is sourced from PubChem (CID 170181972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).