4-[4-[[4-[1-[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]acetyl]piperidin-4-yl]piperazin-1-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one;2,2,2-trifluoroacetic acid

C48H52ClF3N10O6S — CID 169425468

About 4-[4-[[4-[1-[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]acetyl]piperidin-4-yl]piperazin-1-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one;2,2,2-trifluoroacetic acid

4-[4-[[4-[1-[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]acetyl]piperidin-4-yl]piperazin-1-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one;2,2,2-trifluoroacetic acid (PubChem CID 169425468) has the molecular formula C48H52ClF3N10O6S and a molecular weight of 989.52 g/mol. Its IUPAC name is 4-[4-[[4-[1-[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]acetyl]piperidin-4-yl]piperazin-1-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[4-[[4-[1-[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]acetyl]piperidin-4-yl]piperazin-1-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one;2,2,2-trifluoroacetic acid
• PubChem CID: 169425468
• Molecular Formula: C48H52ClF3N10O6S
• Molecular Weight: 989.52 g/mol
• Exact Mass: 988.34
• IUPAC Name: 4-[4-[[4-[1-[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]acetyl]piperidin-4-yl]piperazin-1-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one;2,2,2-trifluoroacetic acid
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CCC(N3CCN(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/C46H51ClN10O4S.C2HF3O2/c1-26(2)35-22-36(39(59)24-38(35)58)43-50-52-46(61)57(43)34-12-6-30(7-13-34)25-53-18-20-54(21-19-53)33-14-16-55(17-15-33)40(60)23-37-44-51-49-29(5)56(44)45-41(27(3)28(4)62-45)42(48-37)31-8-10-32(47)11-9-31;3-2(4,5)1(6)7/h6-13,22,24,26,33,37,58-59H,14-21,23,25H2,1-5H3,(H,52,61);(H,6,7)/t37-;/m0./s1
• InChIKey: WUYAARGOIIXTPV-JFRIYMKVSA-N
• XLogP: 7.71
• TPSA: 198.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	989.52
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[1-[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]acetyl]piperidin-4-yl]piperazin-1-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[4-[[4-[1-[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]acetyl]piperidin-4-yl]piperazin-1-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one;2,2,2-trifluoroacetic acid (CID 169425468) is 4-[4-[[4-[1-[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]acetyl]piperidin-4-yl]piperazin-1-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[4-[[4-[1-[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]acetyl]piperidin-4-yl]piperazin-1-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[4-[[4-[1-[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]acetyl]piperidin-4-yl]piperazin-1-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one;2,2,2-trifluoroacetic acid is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CCC(N3CCN(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 4-[4-[[4-[1-[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]acetyl]piperidin-4-yl]piperazin-1-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one;2,2,2-trifluoroacetic acid?

The InChIKey is WUYAARGOIIXTPV-JFRIYMKVSA-N. The full InChI is InChI=1S/C46H51ClN10O4S.C2HF3O2/c1-26(2)35-22-36(39(59)24-38(35)58)43-50-52-46(61)57(43)34-12-6-30(7-13-34)25-53-18-20-54(21-19-53)33-14-16-55(17-15-33)40(60)23-37-44-51-49-29(5)56(44)45-41(27(3)28(4)62-45)42(48-37)31-8-10-32(47)11-9-31;3-2(4,5)1(6)7/h6-13,22,24,26,33,37,58-59H,14-21,23,25H2,1-5H3,(H,52,61);(H,6,7)/t37-;/m0./s1.

What are the key properties of 4-[4-[[4-[1-[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]acetyl]piperidin-4-yl]piperazin-1-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one;2,2,2-trifluoroacetic acid?

4-[4-[[4-[1-[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]acetyl]piperidin-4-yl]piperazin-1-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one;2,2,2-trifluoroacetic acid has a molecular weight of 989.52 g/mol, XLogP of 7.71, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-[1-[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]acetyl]piperidin-4-yl]piperazin-1-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 169425468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).