N-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]-N'-[1-[4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]decanediamide;2,2,2-trifluoroacetic acid

C82H103ClF6N10O13S4 — CID 171324773

About N-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]-N'-[1-[4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]decanediamide;2,2,2-trifluoroacetic acid

N-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]-N'-[1-[4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]decanediamide;2,2,2-trifluoroacetic acid (PubChem CID 171324773) has the molecular formula C82H103ClF6N10O13S4 and a molecular weight of 1714.49 g/mol. Its IUPAC name is N-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]-N'-[1-[4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]decanediamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]-N'-[1-[4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]decanediamide;2,2,2-trifluoroacetic acid
• PubChem CID: 171324773
• Molecular Formula: C82H103ClF6N10O13S4
• Molecular Weight: 1714.49 g/mol
• Exact Mass: 1712.62
• IUPAC Name: N-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]-N'-[1-[4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]decanediamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1ncsc1-c1ccc(C(C)NC(=O)C2CC(O)CN2C(=O)C(NC(=O)CCCCCCCCC(=O)NCC2(C)CCC(c3ccc(Cl)cc3)=C(CN3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NC(CCN6CCOCC6)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)C2)C(C)(C)C)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C80H102ClF3N10O11S4.C2HF3O2/c1-54(56-20-22-58(23-21-56)73-55(2)86-53-107-73)87-76(99)69-46-64(95)50-94(69)77(100)74(78(3,4)5)89-72(97)19-15-10-8-7-9-14-18-71(96)85-52-79(6)36-34-67(57-24-28-61(81)29-25-57)60(48-79)49-92-38-40-93(41-39-92)63-30-26-59(27-31-63)75(98)90-109(103,104)66-32-33-68(70(47-66)108(101,102)80(82,83)84)88-62(35-37-91-42-44-105-45-43-91)51-106-65-16-12-11-13-17-65;3-2(4,5)1(6)7/h11-13,16-17,20-33,47,53-54,62,64,69,74,88,95H,7-10,14-15,18-19,34-46,48-52H2,1-6H3,(H,85,96)(H,87,99)(H,89,97)(H,90,98);(H,6,7)
• InChIKey: PRBUZVBXPPOUPB-UHFFFAOYSA-N
• XLogP: 13.49
• TPSA: 306.39 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 33
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1714.49
LogP ≤ 5	13.49
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]-N'-[1-[4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]decanediamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]-N'-[1-[4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]decanediamide;2,2,2-trifluoroacetic acid (CID 171324773) is N-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]-N'-[1-[4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]decanediamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]-N'-[1-[4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]decanediamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]-N'-[1-[4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]decanediamide;2,2,2-trifluoroacetic acid is Cc1ncsc1-c1ccc(C(C)NC(=O)C2CC(O)CN2C(=O)C(NC(=O)CCCCCCCCC(=O)NCC2(C)CCC(c3ccc(Cl)cc3)=C(CN3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NC(CCN6CCOCC6)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)C2)C(C)(C)C)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]-N'-[1-[4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]decanediamide;2,2,2-trifluoroacetic acid?

The InChIKey is PRBUZVBXPPOUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H102ClF3N10O11S4.C2HF3O2/c1-54(56-20-22-58(23-21-56)73-55(2)86-53-107-73)87-76(99)69-46-64(95)50-94(69)77(100)74(78(3,4)5)89-72(97)19-15-10-8-7-9-14-18-71(96)85-52-79(6)36-34-67(57-24-28-61(81)29-25-57)60(48-79)49-92-38-40-93(41-39-92)63-30-26-59(27-31-63)75(98)90-109(103,104)66-32-33-68(70(47-66)108(101,102)80(82,83)84)88-62(35-37-91-42-44-105-45-43-91)51-106-65-16-12-11-13-17-65;3-2(4,5)1(6)7/h11-13,16-17,20-33,47,53-54,62,64,69,74,88,95H,7-10,14-15,18-19,34-46,48-52H2,1-6H3,(H,85,96)(H,87,99)(H,89,97)(H,90,98);(H,6,7).

What are the key properties of N-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]-N'-[1-[4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]decanediamide;2,2,2-trifluoroacetic acid?

N-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]-N'-[1-[4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]decanediamide;2,2,2-trifluoroacetic acid has a molecular weight of 1714.49 g/mol, XLogP of 13.49, 33 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]-N'-[1-[4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]decanediamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171324773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).