1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[4-[4-[[4-[[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-4-carboxamide

C48H54F3N9O5 — CID 162681822

About 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[4-[4-[[4-[[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-4-carboxamide

1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[4-[4-[[4-[[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-4-carboxamide (PubChem CID 162681822) has the molecular formula C48H54F3N9O5 and a molecular weight of 894.01 g/mol. Its IUPAC name is 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[4-[4-[[4-[[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[4-[4-[[4-[[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-4-carboxamide
• PubChem CID: 162681822
• Molecular Formula: C48H54F3N9O5
• Molecular Weight: 894.01 g/mol
• Exact Mass: 893.42
• IUPAC Name: 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[4-[4-[[4-[[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-4-carboxamide
• SMILES: N#Cc1ccc(N2CCC(C(=O)Nc3ccc(N4CCC(CN5CCN(C[C@H]6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)CC5)CC4)cc3)CC2)cc1C(F)(F)F
• InChI: InChI=1S/C48H54F3N9O5/c49-48(50,51)41-26-38(4-1-34(41)27-52)58-19-14-33(15-20-58)44(62)53-35-2-5-36(6-3-35)57-16-11-31(12-17-57)28-55-21-23-56(24-22-55)29-32-13-18-59(30-32)37-7-8-39-40(25-37)47(65)60(46(39)64)42-9-10-43(61)54-45(42)63/h1-8,25-26,31-33,42H,9-24,28-30H2,(H,53,62)(H,54,61,63)/t32-,42?/m1/s1
• InChIKey: ZAWWJEDDPKFMTQ-JYQLQLLISA-N
• XLogP: 5.19
• TPSA: 152.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	894.01
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[4-[4-[[4-[[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-4-carboxamide?

The IUPAC name of 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[4-[4-[[4-[[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-4-carboxamide (CID 162681822) is 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[4-[4-[[4-[[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[4-[4-[[4-[[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[4-[4-[[4-[[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-4-carboxamide is N#Cc1ccc(N2CCC(C(=O)Nc3ccc(N4CCC(CN5CCN(C[C@H]6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)CC5)CC4)cc3)CC2)cc1C(F)(F)F.

What is the InChIKey of 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[4-[4-[[4-[[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-4-carboxamide?

The InChIKey is ZAWWJEDDPKFMTQ-JYQLQLLISA-N. The full InChI is InChI=1S/C48H54F3N9O5/c49-48(50,51)41-26-38(4-1-34(41)27-52)58-19-14-33(15-20-58)44(62)53-35-2-5-36(6-3-35)57-16-11-31(12-17-57)28-55-21-23-56(24-22-55)29-32-13-18-59(30-32)37-7-8-39-40(25-37)47(65)60(46(39)64)42-9-10-43(61)54-45(42)63/h1-8,25-26,31-33,42H,9-24,28-30H2,(H,53,62)(H,54,61,63)/t32-,42?/m1/s1.

What are the key properties of 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[4-[4-[[4-[[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-4-carboxamide?

1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[4-[4-[[4-[[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-4-carboxamide has a molecular weight of 894.01 g/mol, XLogP of 5.19, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[4-[4-[[4-[[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 162681822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).