4-(1H-indol-3-yl)-3-methyl-1-[2-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1,3-oxazol-5-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[5-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[2-[(3R,5R)-3,4,5-trimethylpiperazin-1-yl]-1,3-oxazol-5-yl]butan-1-one

C87H104F9N19O6S — CID 157347742

About 4-(1H-indol-3-yl)-3-methyl-1-[2-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1,3-oxazol-5-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[5-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[2-[(3R,5R)-3,4,5-trimethylpiperazin-1-yl]-1,3-oxazol-5-yl]butan-1-one

4-(1H-indol-3-yl)-3-methyl-1-[2-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1,3-oxazol-5-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[5-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[2-[(3R,5R)-3,4,5-trimethylpiperazin-1-yl]-1,3-oxazol-5-yl]butan-1-one (PubChem CID 157347742) has the molecular formula C87H104F9N19O6S and a molecular weight of 1714.96 g/mol. Its IUPAC name is 4-(1H-indol-3-yl)-3-methyl-1-[2-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1,3-oxazol-5-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[5-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[2-[(3R,5R)-3,4,5-trimethylpiperazin-1-yl]-1,3-oxazol-5-yl]butan-1-one.

Molecular Properties

• Compound Name: 4-(1H-indol-3-yl)-3-methyl-1-[2-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1,3-oxazol-5-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[5-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[2-[(3R,5R)-3,4,5-trimethylpiperazin-1-yl]-1,3-oxazol-5-yl]butan-1-one
• PubChem CID: 157347742
• Molecular Formula: C87H104F9N19O6S
• Molecular Weight: 1714.96 g/mol
• Exact Mass: 1713.80
• IUPAC Name: 4-(1H-indol-3-yl)-3-methyl-1-[2-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1,3-oxazol-5-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[5-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[2-[(3R,5R)-3,4,5-trimethylpiperazin-1-yl]-1,3-oxazol-5-yl]butan-1-one
• SMILES: CC(CC(=O)c1cnc(N2CCN(C)C(C(F)(F)F)C2)o1)Cc1c[nH]c2ccccc12.CC(CC(=O)c1cnc(N2C[C@@H](C)N(C)[C@H](C)C2)o1)Cc1c[nH]c2ccccc12.CC(CC(=O)c1nc(N2CCN(C)C(C(F)(F)F)C2)n[nH]1)Cc1c[nH]c2ccccc12.CC(CC(=O)c1nnc(N2CCN(C)C(C(F)(F)F)C2)s1)Cc1c[nH]c2ccccc12
• InChI: InChI=1S/C23H30N4O2.C22H25F3N4O2.C21H25F3N6O.C21H24F3N5OS/c1-15(9-18-11-24-20-8-6-5-7-19(18)20)10-21(28)22-12-25-23(29-22)27-13-16(2)26(4)17(3)14-27;1-14(9-15-11-26-17-6-4-3-5-16(15)17)10-18(30)19-12-27-21(31-19)29-8-7-28(2)20(13-29)22(23,24)25;1-13(9-14-11-25-16-6-4-3-5-15(14)16)10-17(31)19-26-20(28-27-19)30-8-7-29(2)18(12-30)21(22,23)24;1-13(9-14-11-25-16-6-4-3-5-15(14)16)10-17(30)19-26-27-20(31-19)29-8-7-28(2)18(12-29)21(22,23)24/h5-8,11-12,15-17,24H,9-10,13-14H2,1-4H3;3-6,11-12,14,20,26H,7-10,13H2,1-2H3;3-6,11,13,18,25H,7-10,12H2,1-2H3,(H,26,27,28);3-6,11,13,18,25H,7-10,12H2,1-2H3/t15?,16-,17-;;;/m1.../s1
• InChIKey: BHECRSJFJFMRLV-VXBGYGPCSA-N
• XLogP: 16.00
• TPSA: 276.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 24
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1714.96
LogP ≤ 5	16.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 4-(1H-indol-3-yl)-3-methyl-1-[2-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1,3-oxazol-5-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[5-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[2-[(3R,5R)-3,4,5-trimethylpiperazin-1-yl]-1,3-oxazol-5-yl]butan-1-one?

The IUPAC name of 4-(1H-indol-3-yl)-3-methyl-1-[2-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1,3-oxazol-5-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[5-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[2-[(3R,5R)-3,4,5-trimethylpiperazin-1-yl]-1,3-oxazol-5-yl]butan-1-one (CID 157347742) is 4-(1H-indol-3-yl)-3-methyl-1-[2-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1,3-oxazol-5-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[5-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[2-[(3R,5R)-3,4,5-trimethylpiperazin-1-yl]-1,3-oxazol-5-yl]butan-1-one.

What is the SMILES notation for 4-(1H-indol-3-yl)-3-methyl-1-[2-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1,3-oxazol-5-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[5-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[2-[(3R,5R)-3,4,5-trimethylpiperazin-1-yl]-1,3-oxazol-5-yl]butan-1-one?

The canonical SMILES for 4-(1H-indol-3-yl)-3-methyl-1-[2-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1,3-oxazol-5-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[5-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[2-[(3R,5R)-3,4,5-trimethylpiperazin-1-yl]-1,3-oxazol-5-yl]butan-1-one is CC(CC(=O)c1cnc(N2CCN(C)C(C(F)(F)F)C2)o1)Cc1c[nH]c2ccccc12.CC(CC(=O)c1cnc(N2C[C@@H](C)N(C)[C@H](C)C2)o1)Cc1c[nH]c2ccccc12.CC(CC(=O)c1nc(N2CCN(C)C(C(F)(F)F)C2)n[nH]1)Cc1c[nH]c2ccccc12.CC(CC(=O)c1nnc(N2CCN(C)C(C(F)(F)F)C2)s1)Cc1c[nH]c2ccccc12.

What is the InChIKey of 4-(1H-indol-3-yl)-3-methyl-1-[2-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1,3-oxazol-5-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[5-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[2-[(3R,5R)-3,4,5-trimethylpiperazin-1-yl]-1,3-oxazol-5-yl]butan-1-one?

The InChIKey is BHECRSJFJFMRLV-VXBGYGPCSA-N. The full InChI is InChI=1S/C23H30N4O2.C22H25F3N4O2.C21H25F3N6O.C21H24F3N5OS/c1-15(9-18-11-24-20-8-6-5-7-19(18)20)10-21(28)22-12-25-23(29-22)27-13-16(2)26(4)17(3)14-27;1-14(9-15-11-26-17-6-4-3-5-16(15)17)10-18(30)19-12-27-21(31-19)29-8-7-28(2)20(13-29)22(23,24)25;1-13(9-14-11-25-16-6-4-3-5-15(14)16)10-17(31)19-26-20(28-27-19)30-8-7-29(2)18(12-30)21(22,23)24;1-13(9-14-11-25-16-6-4-3-5-15(14)16)10-17(30)19-26-27-20(31-19)29-8-7-28(2)18(12-29)21(22,23)24/h5-8,11-12,15-17,24H,9-10,13-14H2,1-4H3;3-6,11-12,14,20,26H,7-10,13H2,1-2H3;3-6,11,13,18,25H,7-10,12H2,1-2H3,(H,26,27,28);3-6,11,13,18,25H,7-10,12H2,1-2H3/t15?,16-,17-;;;/m1.../s1.

What are the key properties of 4-(1H-indol-3-yl)-3-methyl-1-[2-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1,3-oxazol-5-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[5-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[2-[(3R,5R)-3,4,5-trimethylpiperazin-1-yl]-1,3-oxazol-5-yl]butan-1-one?

4-(1H-indol-3-yl)-3-methyl-1-[2-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1,3-oxazol-5-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[5-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[2-[(3R,5R)-3,4,5-trimethylpiperazin-1-yl]-1,3-oxazol-5-yl]butan-1-one has a molecular weight of 1714.96 g/mol, XLogP of 16.00, 24 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1H-indol-3-yl)-3-methyl-1-[2-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1,3-oxazol-5-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[5-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[2-[(3R,5R)-3,4,5-trimethylpiperazin-1-yl]-1,3-oxazol-5-yl]butan-1-one is sourced from PubChem (CID 157347742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).