N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[1-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperidin-4-yl]piperidin-4-yl]pyrazol-1-yl]-2-methylpropanamide

C41H44F3N9O5 — CID 166934348

About N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[1-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperidin-4-yl]piperidin-4-yl]pyrazol-1-yl]-2-methylpropanamide

N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[1-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperidin-4-yl]piperidin-4-yl]pyrazol-1-yl]-2-methylpropanamide (PubChem CID 166934348) has the molecular formula C41H44F3N9O5 and a molecular weight of 799.86 g/mol. Its IUPAC name is N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[1-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperidin-4-yl]piperidin-4-yl]pyrazol-1-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[1-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperidin-4-yl]piperidin-4-yl]pyrazol-1-yl]-2-methylpropanamide
• PubChem CID: 166934348
• Molecular Formula: C41H44F3N9O5
• Molecular Weight: 799.86 g/mol
• Exact Mass: 799.34
• IUPAC Name: N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[1-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperidin-4-yl]piperidin-4-yl]pyrazol-1-yl]-2-methylpropanamide
• SMILES: CC(C)(C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1)n1cc(C2CCN(C3CCN(C4CN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)CC3)CC2)cn1
• InChI: InChI=1S/C41H44F3N9O5/c1-40(2,39(58)47-27-4-3-25(19-45)33(17-27)41(42,43)44)52-21-26(20-46-52)24-9-13-49(14-10-24)28-11-15-50(16-12-28)30-22-51(23-30)29-5-6-31-32(18-29)38(57)53(37(31)56)34-7-8-35(54)48-36(34)55/h3-6,17-18,20-21,24,28,30,34H,7-16,22-23H2,1-2H3,(H,47,58)(H,48,54,55)
• InChIKey: MYWYCRWMRPLUNS-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 163.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.86
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[1-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperidin-4-yl]piperidin-4-yl]pyrazol-1-yl]-2-methylpropanamide?

The IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[1-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperidin-4-yl]piperidin-4-yl]pyrazol-1-yl]-2-methylpropanamide (CID 166934348) is N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[1-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperidin-4-yl]piperidin-4-yl]pyrazol-1-yl]-2-methylpropanamide.

What is the SMILES notation for N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[1-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperidin-4-yl]piperidin-4-yl]pyrazol-1-yl]-2-methylpropanamide?

The canonical SMILES for N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[1-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperidin-4-yl]piperidin-4-yl]pyrazol-1-yl]-2-methylpropanamide is CC(C)(C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1)n1cc(C2CCN(C3CCN(C4CN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)CC3)CC2)cn1.

What is the InChIKey of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[1-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperidin-4-yl]piperidin-4-yl]pyrazol-1-yl]-2-methylpropanamide?

The InChIKey is MYWYCRWMRPLUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44F3N9O5/c1-40(2,39(58)47-27-4-3-25(19-45)33(17-27)41(42,43)44)52-21-26(20-46-52)24-9-13-49(14-10-24)28-11-15-50(16-12-28)30-22-51(23-30)29-5-6-31-32(18-29)38(57)53(37(31)56)34-7-8-35(54)48-36(34)55/h3-6,17-18,20-21,24,28,30,34H,7-16,22-23H2,1-2H3,(H,47,58)(H,48,54,55).

What are the key properties of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[1-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperidin-4-yl]piperidin-4-yl]pyrazol-1-yl]-2-methylpropanamide?

N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[1-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperidin-4-yl]piperidin-4-yl]pyrazol-1-yl]-2-methylpropanamide has a molecular weight of 799.86 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[1-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperidin-4-yl]piperidin-4-yl]pyrazol-1-yl]-2-methylpropanamide is sourced from PubChem (CID 166934348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).