5-[4-[1-[[1-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperidin-4-yl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide;2,2,2-trifluoroacetic acid

C50H57ClF3N9O6 — CID 175725719

IUPAC5-[4-[1-[[1-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperidin-4-yl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(c1ccc(OCc2ccnc(N3CCC(CN4CCC(C5CCN(c6ccc(C(=O)NC7CCC(=O)NC7=O)nc6)CC5)CC4)CC3)n2)cc1)c1cc(Cl)cc(C#N)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C48H56ClN9O4.C2HF3O2/c1-48(2,37-25-33(28-50)26-38(49)27-37)36-3-6-41(7-4-36)62-31-39-11-18-51-47(53-39)58-21-12-32(13-22-58)30-56-19-14-34(15-20-56)35-16-23-57(24-17-35)40-5-8-42(52-29-40)45(60)54-43-9-10-44(59)55-46(43)61;3-2(4,5)1(6)7/h3-8,11,18,25-27,29,32,34-35,43H,9-10,12-17,19-24,30-31H2,1-2H3,(H,54,60)(H,55,59,61);(H,6,7)
InChIKeyGXJZOJJTLSBPIZ-UHFFFAOYSA-N
MW972.51 g/mol
LogP7.31
Rot. Bonds12

About 5-[4-[1-[[1-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperidin-4-yl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide;2,2,2-trifluoroacetic acid

5-[4-[1-[[1-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperidin-4-yl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 175725719) has the molecular formula C50H57ClF3N9O6 and a molecular weight of 972.51 g/mol. Its IUPAC name is 5-[4-[1-[[1-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperidin-4-yl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[4-[1-[[1-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperidin-4-yl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID175725719
Molecular FormulaC50H57ClF3N9O6
Molecular Weight972.51 g/mol
Exact Mass971.41
IUPAC Name5-[4-[1-[[1-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperidin-4-yl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(c1ccc(OCc2ccnc(N3CCC(CN4CCC(C5CCN(c6ccc(C(=O)NC7CCC(=O)NC7=O)nc6)CC5)CC4)CC3)n2)cc1)c1cc(Cl)cc(C#N)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C48H56ClN9O4.C2HF3O2/c1-48(2,37-25-33(28-50)26-38(49)27-37)36-3-6-41(7-4-36)62-31-39-11-18-51-47(53-39)58-21-12-32(13-22-58)30-56-19-14-34(15-20-56)35-16-23-57(24-17-35)40-5-8-42(52-29-40)45(60)54-43-9-10-44(59)55-46(43)61;3-2(4,5)1(6)7/h3-8,11,18,25-27,29,32,34-35,43H,9-10,12-17,19-24,30-31H2,1-2H3,(H,54,60)(H,55,59,61);(H,6,7)
InChIKeyGXJZOJJTLSBPIZ-UHFFFAOYSA-N
XLogP7.31
TPSA193.98 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500972.51
LogP ≤ 57.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5-[4-[1-[[1-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperidin-4-yl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-[[1-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperidin-4-yl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[4-[1-[[1-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperidin-4-yl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 175725719) is 5-[4-[1-[[1-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperidin-4-yl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[4-[1-[[1-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperidin-4-yl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[4-[1-[[1-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperidin-4-yl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide;2,2,2-trifluoroacetic acid is CC(C)(c1ccc(OCc2ccnc(N3CCC(CN4CCC(C5CCN(c6ccc(C(=O)NC7CCC(=O)NC7=O)nc6)CC5)CC4)CC3)n2)cc1)c1cc(Cl)cc(C#N)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[4-[1-[[1-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperidin-4-yl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is GXJZOJJTLSBPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H56ClN9O4.C2HF3O2/c1-48(2,37-25-33(28-50)26-38(49)27-37)36-3-6-41(7-4-36)62-31-39-11-18-51-47(53-39)58-21-12-32(13-22-58)30-56-19-14-34(15-20-56)35-16-23-57(24-17-35)40-5-8-42(52-29-40)45(60)54-43-9-10-44(59)55-46(43)61;3-2(4,5)1(6)7/h3-8,11,18,25-27,29,32,34-35,43H,9-10,12-17,19-24,30-31H2,1-2H3,(H,54,60)(H,55,59,61);(H,6,7).
What are the key properties of 5-[4-[1-[[1-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperidin-4-yl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
5-[4-[1-[[1-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperidin-4-yl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 972.51 g/mol, XLogP of 7.31, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[1-[[1-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperidin-4-yl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175725719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).