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]methyl]piperazin-1-yl]methyl]-3-fluorophenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one

C47H52ClFN10O4S — CID 155200791

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]methyl]piperazin-1-yl]methyl]-3-fluorophenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one

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]methyl]piperazin-1-yl]methyl]-3-fluorophenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one (PubChem CID 155200791) has the molecular formula C47H52ClFN10O4S and a molecular weight of 907.52 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]methyl]piperazin-1-yl]methyl]-3-fluorophenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one.

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]methyl]piperazin-1-yl]methyl]-3-fluorophenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one
• PubChem CID: 155200791
• Molecular Formula: C47H52ClFN10O4S
• Molecular Weight: 907.52 g/mol
• Exact Mass: 906.36
• 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]methyl]piperazin-1-yl]methyl]-3-fluorophenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CCC(CN3CCN(Cc4ccc(-n5c(-c6cc(C(C)C)c(O)cc6O)n[nH]c5=O)cc4F)CC3)CC1)c1nnc(C)n1-2
• InChI: InChI=1S/C47H52ClFN10O4S/c1-26(2)35-21-36(40(61)23-39(35)60)44-52-54-47(63)59(44)34-11-8-32(37(49)20-34)25-56-18-16-55(17-19-56)24-30-12-14-57(15-13-30)41(62)22-38-45-53-51-29(5)58(45)46-42(27(3)28(4)64-46)43(50-38)31-6-9-33(48)10-7-31/h6-11,20-21,23,26,30,38,60-61H,12-19,22,24-25H2,1-5H3,(H,54,63)/t38-/m0/s1
• InChIKey: WVTSUBWRDHFQDW-LHEWISCISA-N
• XLogP: 7.46
• TPSA: 161.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	907.52
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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]methyl]piperazin-1-yl]methyl]-3-fluorophenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one?

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]methyl]piperazin-1-yl]methyl]-3-fluorophenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one (CID 155200791) 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]methyl]piperazin-1-yl]methyl]-3-fluorophenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one.

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]methyl]piperazin-1-yl]methyl]-3-fluorophenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one?

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]methyl]piperazin-1-yl]methyl]-3-fluorophenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CCC(CN3CCN(Cc4ccc(-n5c(-c6cc(C(C)C)c(O)cc6O)n[nH]c5=O)cc4F)CC3)CC1)c1nnc(C)n1-2.

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]methyl]piperazin-1-yl]methyl]-3-fluorophenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one?

The InChIKey is WVTSUBWRDHFQDW-LHEWISCISA-N. The full InChI is InChI=1S/C47H52ClFN10O4S/c1-26(2)35-21-36(40(61)23-39(35)60)44-52-54-47(63)59(44)34-11-8-32(37(49)20-34)25-56-18-16-55(17-19-56)24-30-12-14-57(15-13-30)41(62)22-38-45-53-51-29(5)58(45)46-42(27(3)28(4)64-46)43(50-38)31-6-9-33(48)10-7-31/h6-11,20-21,23,26,30,38,60-61H,12-19,22,24-25H2,1-5H3,(H,54,63)/t38-/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]methyl]piperazin-1-yl]methyl]-3-fluorophenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one?

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]methyl]piperazin-1-yl]methyl]-3-fluorophenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 907.52 g/mol, XLogP of 7.46, 10 rotatable bonds, 3 hydrogen bond donors, and 13 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]methyl]piperazin-1-yl]methyl]-3-fluorophenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 155200791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).