2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[[1-[1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-4-carbonyl]piperidin-4-yl]methylamino]-2-oxoethyl]acetamide;2,2,2-trifluoroacetic acid

C53H59ClF3N11O8S — CID 162652589

About 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[[1-[1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-4-carbonyl]piperidin-4-yl]methylamino]-2-oxoethyl]acetamide;2,2,2-trifluoroacetic acid

2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[[1-[1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-4-carbonyl]piperidin-4-yl]methylamino]-2-oxoethyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 162652589) has the molecular formula C53H59ClF3N11O8S and a molecular weight of 1102.64 g/mol. Its IUPAC name is 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[[1-[1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-4-carbonyl]piperidin-4-yl]methylamino]-2-oxoethyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[[1-[1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-4-carbonyl]piperidin-4-yl]methylamino]-2-oxoethyl]acetamide;2,2,2-trifluoroacetic acid
• PubChem CID: 162652589
• Molecular Formula: C53H59ClF3N11O8S
• Molecular Weight: 1102.64 g/mol
• Exact Mass: 1101.39
• IUPAC Name: 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[[1-[1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-4-carbonyl]piperidin-4-yl]methylamino]-2-oxoethyl]acetamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCC(=O)NCC1CCN(C(=O)C3CCN(Cc4ccc(-n5c(-c6cc(C(C)C)c(O)cc6O)n[nH]c5=O)cc4)CC3)CC1)c1nnc(C)n1-2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C51H58ClN11O6S.C2HF3O2/c1-28(2)38-22-39(42(65)24-41(38)64)47-57-59-51(69)63(47)37-12-6-33(7-13-37)27-60-18-16-35(17-19-60)49(68)61-20-14-32(15-21-61)25-53-44(67)26-54-43(66)23-40-48-58-56-31(5)62(48)50-45(29(3)30(4)70-50)46(55-40)34-8-10-36(52)11-9-34;3-2(4,5)1(6)7/h6-13,22,24,28,32,35,40,64-65H,14-21,23,25-27H2,1-5H3,(H,53,67)(H,54,66)(H,59,69);(H,6,7)/t40-;/m0./s1
• InChIKey: JPSIZRSIPISAPH-LMDYQTDMSA-N
• XLogP: 7.28
• TPSA: 253.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1102.64
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[[1-[1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-4-carbonyl]piperidin-4-yl]methylamino]-2-oxoethyl]acetamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[[1-[1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-4-carbonyl]piperidin-4-yl]methylamino]-2-oxoethyl]acetamide;2,2,2-trifluoroacetic acid (CID 162652589) is 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[[1-[1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-4-carbonyl]piperidin-4-yl]methylamino]-2-oxoethyl]acetamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[[1-[1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-4-carbonyl]piperidin-4-yl]methylamino]-2-oxoethyl]acetamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[[1-[1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-4-carbonyl]piperidin-4-yl]methylamino]-2-oxoethyl]acetamide;2,2,2-trifluoroacetic acid is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCC(=O)NCC1CCN(C(=O)C3CCN(Cc4ccc(-n5c(-c6cc(C(C)C)c(O)cc6O)n[nH]c5=O)cc4)CC3)CC1)c1nnc(C)n1-2.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[[1-[1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-4-carbonyl]piperidin-4-yl]methylamino]-2-oxoethyl]acetamide;2,2,2-trifluoroacetic acid?

The InChIKey is JPSIZRSIPISAPH-LMDYQTDMSA-N. The full InChI is InChI=1S/C51H58ClN11O6S.C2HF3O2/c1-28(2)38-22-39(42(65)24-41(38)64)47-57-59-51(69)63(47)37-12-6-33(7-13-37)27-60-18-16-35(17-19-60)49(68)61-20-14-32(15-21-61)25-53-44(67)26-54-43(66)23-40-48-58-56-31(5)62(48)50-45(29(3)30(4)70-50)46(55-40)34-8-10-36(52)11-9-34;3-2(4,5)1(6)7/h6-13,22,24,28,32,35,40,64-65H,14-21,23,25-27H2,1-5H3,(H,53,67)(H,54,66)(H,59,69);(H,6,7)/t40-;/m0./s1.

What are the key properties of 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[[1-[1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-4-carbonyl]piperidin-4-yl]methylamino]-2-oxoethyl]acetamide;2,2,2-trifluoroacetic acid?

2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[[1-[1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-4-carbonyl]piperidin-4-yl]methylamino]-2-oxoethyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 1102.64 g/mol, XLogP of 7.28, 13 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[[1-[1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-4-carbonyl]piperidin-4-yl]methylamino]-2-oxoethyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162652589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).