N-[4-[4-[3-[2-(4-chlorophenyl)-4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide

C57H65ClF3N7O7S3 — CID 88708308

About N-[4-[4-[3-[2-(4-chlorophenyl)-4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide

N-[4-[4-[3-[2-(4-chlorophenyl)-4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide (PubChem CID 88708308) has the molecular formula C57H65ClF3N7O7S3 and a molecular weight of 1148.84 g/mol. Its IUPAC name is N-[4-[4-[3-[2-(4-chlorophenyl)-4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-[4-[3-[2-(4-chlorophenyl)-4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
• PubChem CID: 88708308
• Molecular Formula: C57H65ClF3N7O7S3
• Molecular Weight: 1148.84 g/mol
• Exact Mass: 1147.37
• IUPAC Name: N-[4-[4-[3-[2-(4-chlorophenyl)-4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
• SMILES: Cc1c(C(=O)N2CCC(C)(O)CC2)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN6CCC(O)CC6)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C
• InChI: InChI=1S/C57H65ClF3N7O7S3/c1-39-52(55(70)68-30-25-56(2,71)26-31-68)53(54(64(39)3)40-12-14-42(58)15-13-40)41-8-7-9-46(36-41)67-34-32-66(33-35-67)45-18-16-43(17-19-45)63-78(74,75)49-20-21-50(51(37-49)77(72,73)57(59,60)61)62-44(38-76-48-10-5-4-6-11-48)22-27-65-28-23-47(69)24-29-65/h4-21,36-37,44,47,62-63,69,71H,22-35,38H2,1-3H3/t44-/m1/s1
• InChIKey: LFGHINBZJMTREH-USYZEHPZSA-N
• XLogP: 10.15
• TPSA: 167.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1148.84
LogP ≤ 5	10.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[3-[2-(4-chlorophenyl)-4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?

The IUPAC name of N-[4-[4-[3-[2-(4-chlorophenyl)-4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide (CID 88708308) is N-[4-[4-[3-[2-(4-chlorophenyl)-4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide.

What is the SMILES notation for N-[4-[4-[3-[2-(4-chlorophenyl)-4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?

The canonical SMILES for N-[4-[4-[3-[2-(4-chlorophenyl)-4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide is Cc1c(C(=O)N2CCC(C)(O)CC2)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN6CCC(O)CC6)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C.

What is the InChIKey of N-[4-[4-[3-[2-(4-chlorophenyl)-4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?

The InChIKey is LFGHINBZJMTREH-USYZEHPZSA-N. The full InChI is InChI=1S/C57H65ClF3N7O7S3/c1-39-52(55(70)68-30-25-56(2,71)26-31-68)53(54(64(39)3)40-12-14-42(58)15-13-40)41-8-7-9-46(36-41)67-34-32-66(33-35-67)45-18-16-43(17-19-45)63-78(74,75)49-20-21-50(51(37-49)77(72,73)57(59,60)61)62-44(38-76-48-10-5-4-6-11-48)22-27-65-28-23-47(69)24-29-65/h4-21,36-37,44,47,62-63,69,71H,22-35,38H2,1-3H3/t44-/m1/s1.

What are the key properties of N-[4-[4-[3-[2-(4-chlorophenyl)-4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?

N-[4-[4-[3-[2-(4-chlorophenyl)-4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide has a molecular weight of 1148.84 g/mol, XLogP of 10.15, 17 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[3-[2-(4-chlorophenyl)-4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide is sourced from PubChem (CID 88708308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).