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

C42H48F3N9O5 — CID 170181992

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

N-[2-[4-[[4-(2-acetylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-methylanilino]ethyl]-2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-N-methylacetamide (PubChem CID 170181992) has the molecular formula C42H48F3N9O5 and a molecular weight of 815.90 g/mol. Its IUPAC name is N-[2-[4-[[4-(2-acetylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-methylanilino]ethyl]-2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: N-[2-[4-[[4-(2-acetylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-methylanilino]ethyl]-2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-N-methylacetamide
• PubChem CID: 170181992
• Molecular Formula: C42H48F3N9O5
• Molecular Weight: 815.90 g/mol
• Exact Mass: 815.37
• IUPAC Name: N-[2-[4-[[4-(2-acetylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-methylanilino]ethyl]-2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-N-methylacetamide
• SMILES: COc1cc(N(C)CCN(C)C(=O)CN2CCC(c3ccc(NC4CCC(=O)NC4=O)cc3)CC2)ccc1Nc1ncc(C(F)(F)F)c(Nc2ccccc2C(C)=O)n1
• InChI: InChI=1S/C42H48F3N9O5/c1-26(55)31-7-5-6-8-33(31)48-39-32(42(43,44)45)24-46-41(51-39)49-34-14-13-30(23-36(34)59-4)52(2)21-22-53(3)38(57)25-54-19-17-28(18-20-54)27-9-11-29(12-10-27)47-35-15-16-37(56)50-40(35)58/h5-14,23-24,28,35,47H,15-22,25H2,1-4H3,(H,50,56,58)(H2,46,48,49,51)
• InChIKey: LVCQHVQMFHEUDL-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 161.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	815.90
LogP ≤ 5	6.19
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-[2-[4-[[4-(2-acetylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-methylanilino]ethyl]-2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-N-methylacetamide?

The IUPAC name of N-[2-[4-[[4-(2-acetylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-methylanilino]ethyl]-2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-N-methylacetamide (CID 170181992) is N-[2-[4-[[4-(2-acetylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-methylanilino]ethyl]-2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-N-methylacetamide.

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

The canonical SMILES for N-[2-[4-[[4-(2-acetylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-methylanilino]ethyl]-2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-N-methylacetamide is COc1cc(N(C)CCN(C)C(=O)CN2CCC(c3ccc(NC4CCC(=O)NC4=O)cc3)CC2)ccc1Nc1ncc(C(F)(F)F)c(Nc2ccccc2C(C)=O)n1.

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

The InChIKey is LVCQHVQMFHEUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48F3N9O5/c1-26(55)31-7-5-6-8-33(31)48-39-32(42(43,44)45)24-46-41(51-39)49-34-14-13-30(23-36(34)59-4)52(2)21-22-53(3)38(57)25-54-19-17-28(18-20-54)27-9-11-29(12-10-27)47-35-15-16-37(56)50-40(35)58/h5-14,23-24,28,35,47H,15-22,25H2,1-4H3,(H,50,56,58)(H2,46,48,49,51).

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

N-[2-[4-[[4-(2-acetylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-methylanilino]ethyl]-2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-N-methylacetamide has a molecular weight of 815.90 g/mol, XLogP of 6.19, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[[4-(2-acetylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-methylanilino]ethyl]-2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-N-methylacetamide is sourced from PubChem (CID 170181992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).