5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-methyl-2-(trifluoromethyl)pyrrole-3-carboxylic acid

C51H51ClF6N6O7S3 — CID 59054266

About 5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-methyl-2-(trifluoromethyl)pyrrole-3-carboxylic acid

5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-methyl-2-(trifluoromethyl)pyrrole-3-carboxylic acid (PubChem CID 59054266) has the molecular formula C51H51ClF6N6O7S3 and a molecular weight of 1105.65 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-methyl-2-(trifluoromethyl)pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-methyl-2-(trifluoromethyl)pyrrole-3-carboxylic acid
• PubChem CID: 59054266
• Molecular Formula: C51H51ClF6N6O7S3
• Molecular Weight: 1105.65 g/mol
• Exact Mass: 1104.26
• IUPAC Name: 5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-methyl-2-(trifluoromethyl)pyrrole-3-carboxylic acid
• SMILES: Cn1c(-c2ccc(Cl)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(C(=O)O)c1C(F)(F)F
• InChI: InChI=1S/C51H51ClF6N6O7S3/c1-61-47(33-10-12-35(52)13-11-33)45(46(49(66)67)48(61)50(53,54)55)34-6-5-7-39(30-34)64-28-26-63(27-29-64)38-16-14-36(15-17-38)60-74(70,71)42-18-19-43(44(31-42)73(68,69)51(56,57)58)59-37(32-72-41-8-3-2-4-9-41)20-23-62-24-21-40(65)22-25-62/h2-19,30-31,37,40,59-60,65H,20-29,32H2,1H3,(H,66,67)/t37-/m1/s1
• InChIKey: CPEIZZVSOCNWBJ-DIPNUNPCSA-N
• XLogP: 10.57
• TPSA: 164.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1105.65
LogP ≤ 5	10.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-methyl-2-(trifluoromethyl)pyrrole-3-carboxylic acid?

The IUPAC name of 5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-methyl-2-(trifluoromethyl)pyrrole-3-carboxylic acid (CID 59054266) is 5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-methyl-2-(trifluoromethyl)pyrrole-3-carboxylic acid.

What is the SMILES notation for 5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-methyl-2-(trifluoromethyl)pyrrole-3-carboxylic acid?

The canonical SMILES for 5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-methyl-2-(trifluoromethyl)pyrrole-3-carboxylic acid is Cn1c(-c2ccc(Cl)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(C(=O)O)c1C(F)(F)F.

What is the InChIKey of 5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-methyl-2-(trifluoromethyl)pyrrole-3-carboxylic acid?

The InChIKey is CPEIZZVSOCNWBJ-DIPNUNPCSA-N. The full InChI is InChI=1S/C51H51ClF6N6O7S3/c1-61-47(33-10-12-35(52)13-11-33)45(46(49(66)67)48(61)50(53,54)55)34-6-5-7-39(30-34)64-28-26-63(27-29-64)38-16-14-36(15-17-38)60-74(70,71)42-18-19-43(44(31-42)73(68,69)51(56,57)58)59-37(32-72-41-8-3-2-4-9-41)20-23-62-24-21-40(65)22-25-62/h2-19,30-31,37,40,59-60,65H,20-29,32H2,1H3,(H,66,67)/t37-/m1/s1.

What are the key properties of 5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-methyl-2-(trifluoromethyl)pyrrole-3-carboxylic acid?

5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-methyl-2-(trifluoromethyl)pyrrole-3-carboxylic acid has a molecular weight of 1105.65 g/mol, XLogP of 10.57, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-methyl-2-(trifluoromethyl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 59054266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).