1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[4-[[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-6,7-dihydroisoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide

C47H55F3N10O5 — CID 163930373

About 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[4-[[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-6,7-dihydroisoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide

1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[4-[[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-6,7-dihydroisoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide (PubChem CID 163930373) has the molecular formula C47H55F3N10O5 and a molecular weight of 897.02 g/mol. Its IUPAC name is 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[4-[[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-6,7-dihydroisoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[4-[[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-6,7-dihydroisoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide
• PubChem CID: 163930373
• Molecular Formula: C47H55F3N10O5
• Molecular Weight: 897.02 g/mol
• Exact Mass: 896.43
• IUPAC Name: 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[4-[[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-6,7-dihydroisoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide
• SMILES: N#Cc1ccc(N2CCC(C(=O)Nc3ccc(N4CCC(CN5CCN(C[C@@H]6CCN(C7=CC8=C(CC7)C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)CC5)CC4)cn3)CC2)cc1C(F)(F)F
• InChI: InChI=1S/C47H55F3N10O5/c48-47(49,50)39-24-35(2-1-33(39)25-51)57-17-12-32(13-18-57)43(62)53-41-7-4-36(26-52-41)58-14-9-30(10-15-58)27-55-19-21-56(22-20-55)28-31-11-16-59(29-31)34-3-5-37-38(23-34)46(65)60(45(37)64)40-6-8-42(61)54-44(40)63/h1-2,4,7,23-24,26,30-32,40H,3,5-6,8-22,27-29H2,(H,52,53,62)(H,54,61,63)/t31-,40?/m0/s1
• InChIKey: RIEFYLRDQKTMAT-QGTAHQDASA-N
• XLogP: 4.13
• TPSA: 165.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.02
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
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 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[4-[[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-6,7-dihydroisoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide?

The IUPAC name of 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[4-[[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-6,7-dihydroisoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide (CID 163930373) is 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[4-[[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-6,7-dihydroisoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[4-[[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-6,7-dihydroisoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[4-[[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-6,7-dihydroisoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide is N#Cc1ccc(N2CCC(C(=O)Nc3ccc(N4CCC(CN5CCN(C[C@@H]6CCN(C7=CC8=C(CC7)C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)CC5)CC4)cn3)CC2)cc1C(F)(F)F.

What is the InChIKey of 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[4-[[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-6,7-dihydroisoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide?

The InChIKey is RIEFYLRDQKTMAT-QGTAHQDASA-N. The full InChI is InChI=1S/C47H55F3N10O5/c48-47(49,50)39-24-35(2-1-33(39)25-51)57-17-12-32(13-18-57)43(62)53-41-7-4-36(26-52-41)58-14-9-30(10-15-58)27-55-19-21-56(22-20-55)28-31-11-16-59(29-31)34-3-5-37-38(23-34)46(65)60(45(37)64)40-6-8-42(61)54-44(40)63/h1-2,4,7,23-24,26,30-32,40H,3,5-6,8-22,27-29H2,(H,52,53,62)(H,54,61,63)/t31-,40?/m0/s1.

What are the key properties of 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[4-[[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-6,7-dihydroisoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide?

1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[4-[[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-6,7-dihydroisoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide has a molecular weight of 897.02 g/mol, XLogP of 4.13, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[4-[[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-6,7-dihydroisoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide is sourced from PubChem (CID 163930373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).