N-[3-carbamoyl-1-[4-[[1-[2-[2-[3-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-2-formylanilino]ethoxy]ethyl]piperidin-2-yl]methoxymethyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide

C46H50F3N11O9 — CID 142616310

About N-[3-carbamoyl-1-[4-[[1-[2-[2-[3-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-2-formylanilino]ethoxy]ethyl]piperidin-2-yl]methoxymethyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide

N-[3-carbamoyl-1-[4-[[1-[2-[2-[3-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-2-formylanilino]ethoxy]ethyl]piperidin-2-yl]methoxymethyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide (PubChem CID 142616310) has the molecular formula C46H50F3N11O9 and a molecular weight of 957.97 g/mol. Its IUPAC name is N-[3-carbamoyl-1-[4-[[1-[2-[2-[3-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-2-formylanilino]ethoxy]ethyl]piperidin-2-yl]methoxymethyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-carbamoyl-1-[4-[[1-[2-[2-[3-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-2-formylanilino]ethoxy]ethyl]piperidin-2-yl]methoxymethyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide
• PubChem CID: 142616310
• Molecular Formula: C46H50F3N11O9
• Molecular Weight: 957.97 g/mol
• Exact Mass: 957.37
• IUPAC Name: N-[3-carbamoyl-1-[4-[[1-[2-[2-[3-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-2-formylanilino]ethoxy]ethyl]piperidin-2-yl]methoxymethyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide
• SMILES: CN(C(=O)c1cccc(NCCOCCN2CCCCC2COCc2ccc(-n3cc(NC(=O)c4coc(-c5ccnc(NCC(F)(F)F)c5)n4)c(C(N)=O)n3)cc2)c1C=O)C1CCC(=O)NC1=O
• InChI: InChI=1S/C46H50F3N11O9/c1-58(37-12-13-39(62)56-43(37)65)45(66)32-6-4-7-34(33(32)23-61)51-16-19-67-20-18-59-17-3-2-5-31(59)25-68-24-28-8-10-30(11-9-28)60-22-35(40(57-60)41(50)63)54-42(64)36-26-69-44(55-36)29-14-15-52-38(21-29)53-27-46(47,48)49/h4,6-11,14-15,21-23,26,31,37,51H,2-3,5,12-13,16-20,24-25,27H2,1H3,(H2,50,63)(H,52,53)(H,54,64)(H,56,62,65)
• InChIKey: FHTUTTTXIRXRHU-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 258.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	957.97
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-carbamoyl-1-[4-[[1-[2-[2-[3-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-2-formylanilino]ethoxy]ethyl]piperidin-2-yl]methoxymethyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?

The IUPAC name of N-[3-carbamoyl-1-[4-[[1-[2-[2-[3-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-2-formylanilino]ethoxy]ethyl]piperidin-2-yl]methoxymethyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide (CID 142616310) is N-[3-carbamoyl-1-[4-[[1-[2-[2-[3-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-2-formylanilino]ethoxy]ethyl]piperidin-2-yl]methoxymethyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide.

What is the SMILES notation for N-[3-carbamoyl-1-[4-[[1-[2-[2-[3-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-2-formylanilino]ethoxy]ethyl]piperidin-2-yl]methoxymethyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for N-[3-carbamoyl-1-[4-[[1-[2-[2-[3-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-2-formylanilino]ethoxy]ethyl]piperidin-2-yl]methoxymethyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide is CN(C(=O)c1cccc(NCCOCCN2CCCCC2COCc2ccc(-n3cc(NC(=O)c4coc(-c5ccnc(NCC(F)(F)F)c5)n4)c(C(N)=O)n3)cc2)c1C=O)C1CCC(=O)NC1=O.

What is the InChIKey of N-[3-carbamoyl-1-[4-[[1-[2-[2-[3-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-2-formylanilino]ethoxy]ethyl]piperidin-2-yl]methoxymethyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?

The InChIKey is FHTUTTTXIRXRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50F3N11O9/c1-58(37-12-13-39(62)56-43(37)65)45(66)32-6-4-7-34(33(32)23-61)51-16-19-67-20-18-59-17-3-2-5-31(59)25-68-24-28-8-10-30(11-9-28)60-22-35(40(57-60)41(50)63)54-42(64)36-26-69-44(55-36)29-14-15-52-38(21-29)53-27-46(47,48)49/h4,6-11,14-15,21-23,26,31,37,51H,2-3,5,12-13,16-20,24-25,27H2,1H3,(H2,50,63)(H,52,53)(H,54,64)(H,56,62,65).

What are the key properties of N-[3-carbamoyl-1-[4-[[1-[2-[2-[3-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-2-formylanilino]ethoxy]ethyl]piperidin-2-yl]methoxymethyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?

N-[3-carbamoyl-1-[4-[[1-[2-[2-[3-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-2-formylanilino]ethoxy]ethyl]piperidin-2-yl]methoxymethyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide has a molecular weight of 957.97 g/mol, XLogP of 4.44, 21 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-carbamoyl-1-[4-[[1-[2-[2-[3-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-2-formylanilino]ethoxy]ethyl]piperidin-2-yl]methoxymethyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 142616310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).