5-[5-[[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one;3-isocyano-2-[[4-[[1-(5-oxo-5-piperidin-2-ylpentyl)-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]piperazin-1-yl]methyl]benzonitrile;5-[5-[[4-[(2-methoxy-6-methylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one;5-[5-[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one;2-[[4-[[1-(5-oxo-5-piperidin-2-ylpentyl)-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]piperazin-1-yl]methyl]benzonitrile

C191H216F17N23O12 — CID 158633033

About 5-[5-[[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one;3-isocyano-2-[[4-[[1-(5-oxo-5-piperidin-2-ylpentyl)-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]piperazin-1-yl]methyl]benzonitrile;5-[5-[[4-[(2-methoxy-6-methylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one;5-[5-[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one;2-[[4-[[1-(5-oxo-5-piperidin-2-ylpentyl)-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]piperazin-1-yl]methyl]benzonitrile

5-[5-[[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one;3-isocyano-2-[[4-[[1-(5-oxo-5-piperidin-2-ylpentyl)-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]piperazin-1-yl]methyl]benzonitrile;5-[5-[[4-[(2-methoxy-6-methylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one;5-[5-[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one;2-[[4-[[1-(5-oxo-5-piperidin-2-ylpentyl)-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]piperazin-1-yl]methyl]benzonitrile (PubChem CID 158633033) has the molecular formula C191H216F17N23O12 and a molecular weight of 3348.94 g/mol. Its IUPAC name is 5-[5-[[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one;3-isocyano-2-[[4-[[1-(5-oxo-5-piperidin-2-ylpentyl)-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]piperazin-1-yl]methyl]benzonitrile;5-[5-[[4-[(2-methoxy-6-methylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one;5-[5-[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one;2-[[4-[[1-(5-oxo-5-piperidin-2-ylpentyl)-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 5-[5-[[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one;3-isocyano-2-[[4-[[1-(5-oxo-5-piperidin-2-ylpentyl)-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]piperazin-1-yl]methyl]benzonitrile;5-[5-[[4-[(2-methoxy-6-methylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one;5-[5-[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one;2-[[4-[[1-(5-oxo-5-piperidin-2-ylpentyl)-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]piperazin-1-yl]methyl]benzonitrile
• PubChem CID: 158633033
• Molecular Formula: C191H216F17N23O12
• Molecular Weight: 3348.94 g/mol
• Exact Mass: 3346.67
• IUPAC Name: 5-[5-[[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one;3-isocyano-2-[[4-[[1-(5-oxo-5-piperidin-2-ylpentyl)-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]piperazin-1-yl]methyl]benzonitrile;5-[5-[[4-[(2-methoxy-6-methylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one;5-[5-[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one;2-[[4-[[1-(5-oxo-5-piperidin-2-ylpentyl)-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]piperazin-1-yl]methyl]benzonitrile
• SMILES: COc1cccc(C)c1CN1CCN(Cc2ccc3c(c2)c(-c2ccc(OC(F)(F)F)cc2)cn3CCCCC(=O)C2CCCCN2)CC1.COc1ccccc1CN1CCN(Cc2ccc3c(c2)c(-c2ccc(OC(F)(F)F)cc2)cn3CCCCC(=O)C2CCCCN2)CC1.N#Cc1ccccc1CN1CCN(Cc2ccc3c(c2)c(-c2ccc(OC(F)(F)F)cc2)cn3CCCCC(=O)C2CCCCN2)CC1.O=C(CCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4c(F)cccc4F)CC3)ccc21)C1CCCCN1.[C-]#[N+]c1cccc(C#N)c1CN1CCN(Cc2ccc3c(c2)c(-c2ccc(OC(F)(F)F)cc2)cn3CCCCC(=O)C2CCCCN2)CC1
• InChI: InChI=1S/C39H41F3N6O2.C39H47F3N4O3.C38H42F3N5O2.C38H45F3N4O3.C37H41F5N4O2/c1-44-35-9-6-7-30(24-43)34(35)26-47-21-19-46(20-22-47)25-28-11-16-37-32(23-28)33(29-12-14-31(15-13-29)50-39(40,41)42)27-48(37)18-5-3-10-38(49)36-8-2-4-17-45-36;1-28-8-7-11-38(48-2)33(28)26-45-22-20-44(21-23-45)25-29-12-17-36-32(24-29)34(30-13-15-31(16-14-30)49-39(40,41)42)27-46(36)19-6-4-10-37(47)35-9-3-5-18-43-35;39-38(40,41)48-32-14-12-29(13-15-32)34-27-46(18-6-4-10-37(47)35-9-3-5-17-43-35)36-16-11-28(23-33(34)36)25-44-19-21-45(22-20-44)26-31-8-2-1-7-30(31)24-42;1-47-37-11-3-2-8-30(37)26-44-22-20-43(21-23-44)25-28-12-17-35-32(24-28)33(29-13-15-31(16-14-29)48-38(39,40)41)27-45(35)19-7-5-10-36(46)34-9-4-6-18-42-34;38-32-6-5-7-33(39)31(32)24-45-20-18-44(19-21-45)23-26-10-15-35-29(22-26)30(27-11-13-28(14-12-27)48-37(40,41)42)25-46(35)17-4-2-9-36(47)34-8-1-3-16-43-34/h6-7,9,11-16,23,27,36,45H,2-5,8,10,17-22,25-26H2;7-8,11-17,24,27,35,43H,3-6,9-10,18-23,25-26H2,1-2H3;1-2,7-8,11-16,23,27,35,43H,3-6,9-10,17-22,25-26H2;2-3,8,11-17,24,27,34,42H,4-7,9-10,18-23,25-26H2,1H3;5-7,10-15,22,25,34,43H,1-4,8-9,16-21,23-24H2
• InChIKey: HZKSRYFXUZCIQI-UHFFFAOYSA-N
• XLogP: 37.93
• TPSA: 319.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 34
• Rotatable Bonds: 62
• Heavy Atoms: 243
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3348.94
LogP ≤ 5	37.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-[[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one;3-isocyano-2-[[4-[[1-(5-oxo-5-piperidin-2-ylpentyl)-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]piperazin-1-yl]methyl]benzonitrile;5-[5-[[4-[(2-methoxy-6-methylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one;5-[5-[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one;2-[[4-[[1-(5-oxo-5-piperidin-2-ylpentyl)-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]piperazin-1-yl]methyl]benzonitrile?

The IUPAC name of 5-[5-[[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one;3-isocyano-2-[[4-[[1-(5-oxo-5-piperidin-2-ylpentyl)-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]piperazin-1-yl]methyl]benzonitrile;5-[5-[[4-[(2-methoxy-6-methylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one;5-[5-[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one;2-[[4-[[1-(5-oxo-5-piperidin-2-ylpentyl)-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]piperazin-1-yl]methyl]benzonitrile (CID 158633033) is 5-[5-[[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one;3-isocyano-2-[[4-[[1-(5-oxo-5-piperidin-2-ylpentyl)-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]piperazin-1-yl]methyl]benzonitrile;5-[5-[[4-[(2-methoxy-6-methylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one;5-[5-[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one;2-[[4-[[1-(5-oxo-5-piperidin-2-ylpentyl)-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]piperazin-1-yl]methyl]benzonitrile.

What is the SMILES notation for 5-[5-[[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one;3-isocyano-2-[[4-[[1-(5-oxo-5-piperidin-2-ylpentyl)-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]piperazin-1-yl]methyl]benzonitrile;5-[5-[[4-[(2-methoxy-6-methylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one;5-[5-[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one;2-[[4-[[1-(5-oxo-5-piperidin-2-ylpentyl)-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]piperazin-1-yl]methyl]benzonitrile?

The canonical SMILES for 5-[5-[[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one;3-isocyano-2-[[4-[[1-(5-oxo-5-piperidin-2-ylpentyl)-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]piperazin-1-yl]methyl]benzonitrile;5-[5-[[4-[(2-methoxy-6-methylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one;5-[5-[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one;2-[[4-[[1-(5-oxo-5-piperidin-2-ylpentyl)-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]piperazin-1-yl]methyl]benzonitrile is COc1cccc(C)c1CN1CCN(Cc2ccc3c(c2)c(-c2ccc(OC(F)(F)F)cc2)cn3CCCCC(=O)C2CCCCN2)CC1.COc1ccccc1CN1CCN(Cc2ccc3c(c2)c(-c2ccc(OC(F)(F)F)cc2)cn3CCCCC(=O)C2CCCCN2)CC1.N#Cc1ccccc1CN1CCN(Cc2ccc3c(c2)c(-c2ccc(OC(F)(F)F)cc2)cn3CCCCC(=O)C2CCCCN2)CC1.O=C(CCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4c(F)cccc4F)CC3)ccc21)C1CCCCN1.[C-]#[N+]c1cccc(C#N)c1CN1CCN(Cc2ccc3c(c2)c(-c2ccc(OC(F)(F)F)cc2)cn3CCCCC(=O)C2CCCCN2)CC1.

What is the InChIKey of 5-[5-[[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one;3-isocyano-2-[[4-[[1-(5-oxo-5-piperidin-2-ylpentyl)-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]piperazin-1-yl]methyl]benzonitrile;5-[5-[[4-[(2-methoxy-6-methylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one;5-[5-[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one;2-[[4-[[1-(5-oxo-5-piperidin-2-ylpentyl)-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]piperazin-1-yl]methyl]benzonitrile?

The InChIKey is HZKSRYFXUZCIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41F3N6O2.C39H47F3N4O3.C38H42F3N5O2.C38H45F3N4O3.C37H41F5N4O2/c1-44-35-9-6-7-30(24-43)34(35)26-47-21-19-46(20-22-47)25-28-11-16-37-32(23-28)33(29-12-14-31(15-13-29)50-39(40,41)42)27-48(37)18-5-3-10-38(49)36-8-2-4-17-45-36;1-28-8-7-11-38(48-2)33(28)26-45-22-20-44(21-23-45)25-29-12-17-36-32(24-29)34(30-13-15-31(16-14-30)49-39(40,41)42)27-46(36)19-6-4-10-37(47)35-9-3-5-18-43-35;39-38(40,41)48-32-14-12-29(13-15-32)34-27-46(18-6-4-10-37(47)35-9-3-5-17-43-35)36-16-11-28(23-33(34)36)25-44-19-21-45(22-20-44)26-31-8-2-1-7-30(31)24-42;1-47-37-11-3-2-8-30(37)26-44-22-20-43(21-23-44)25-28-12-17-35-32(24-28)33(29-13-15-31(16-14-29)48-38(39,40)41)27-45(35)19-7-5-10-36(46)34-9-4-6-18-42-34;38-32-6-5-7-33(39)31(32)24-45-20-18-44(19-21-45)23-26-10-15-35-29(22-26)30(27-11-13-28(14-12-27)48-37(40,41)42)25-46(35)17-4-2-9-36(47)34-8-1-3-16-43-34/h6-7,9,11-16,23,27,36,45H,2-5,8,10,17-22,25-26H2;7-8,11-17,24,27,35,43H,3-6,9-10,18-23,25-26H2,1-2H3;1-2,7-8,11-16,23,27,35,43H,3-6,9-10,17-22,25-26H2;2-3,8,11-17,24,27,34,42H,4-7,9-10,18-23,25-26H2,1H3;5-7,10-15,22,25,34,43H,1-4,8-9,16-21,23-24H2.

What are the key properties of 5-[5-[[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one;3-isocyano-2-[[4-[[1-(5-oxo-5-piperidin-2-ylpentyl)-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]piperazin-1-yl]methyl]benzonitrile;5-[5-[[4-[(2-methoxy-6-methylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one;5-[5-[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one;2-[[4-[[1-(5-oxo-5-piperidin-2-ylpentyl)-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]piperazin-1-yl]methyl]benzonitrile?

5-[5-[[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one;3-isocyano-2-[[4-[[1-(5-oxo-5-piperidin-2-ylpentyl)-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]piperazin-1-yl]methyl]benzonitrile;5-[5-[[4-[(2-methoxy-6-methylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one;5-[5-[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one;2-[[4-[[1-(5-oxo-5-piperidin-2-ylpentyl)-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]piperazin-1-yl]methyl]benzonitrile has a molecular weight of 3348.94 g/mol, XLogP of 37.93, 62 rotatable bonds, 5 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one;3-isocyano-2-[[4-[[1-(5-oxo-5-piperidin-2-ylpentyl)-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]piperazin-1-yl]methyl]benzonitrile;5-[5-[[4-[(2-methoxy-6-methylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one;5-[5-[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one;2-[[4-[[1-(5-oxo-5-piperidin-2-ylpentyl)-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 158633033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).