C199H227F21N20O13 — CID 160636492
1-(1-aminocyclohexyl)-5-[5-[[5-[(2-methoxy-6-methylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]pentan-1-one;1-(1-aminocyclohexyl)-5-[5-[[5-[[2-methyl-6-(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]pentan-1-one;1-(1-aminocyclohexyl)-5-[3-[4-(trifluoromethoxy)phenyl]-5-[[5-[[2-(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]indol-1-yl]pentan-1-one;5-[5-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one;5-[5-[[5-[(2-methylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one (PubChem CID 160636492) has the molecular formula C199H227F21N20O13 and a molecular weight of 3506.09 g/mol. Its IUPAC name is 1-(1-aminocyclohexyl)-5-[5-[[5-[(2-methoxy-6-methylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]pentan-1-one;1-(1-aminocyclohexyl)-5-[5-[[5-[[2-methyl-6-(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]pentan-1-one;1-(1-aminocyclohexyl)-5-[3-[4-(trifluoromethoxy)phenyl]-5-[[5-[[2-(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]indol-1-yl]pentan-1-one;5-[5-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one;5-[5-[[5-[(2-methylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one.
| Compound Name | 1-(1-aminocyclohexyl)-5-[5-[[5-[(2-methoxy-6-methylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]pentan-1-one;1-(1-aminocyclohexyl)-5-[5-[[5-[[2-methyl-6-(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]pentan-1-one;1-(1-aminocyclohexyl)-5-[3-[4-(trifluoromethoxy)phenyl]-5-[[5-[[2-(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]indol-1-yl]pentan-1-one;5-[5-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one;5-[5-[[5-[(2-methylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one |
|---|---|
| PubChem CID | 160636492 |
| Molecular Formula | C199H227F21N20O13 |
| Molecular Weight | 3506.09 g/mol |
| Exact Mass | 3503.74 |
| IUPAC Name | 1-(1-aminocyclohexyl)-5-[5-[[5-[(2-methoxy-6-methylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]pentan-1-one;1-(1-aminocyclohexyl)-5-[5-[[5-[[2-methyl-6-(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]pentan-1-one;1-(1-aminocyclohexyl)-5-[3-[4-(trifluoromethoxy)phenyl]-5-[[5-[[2-(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]indol-1-yl]pentan-1-one;5-[5-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one;5-[5-[[5-[(2-methylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one |
| SMILES | COc1cccc(C)c1CN1CC2CC1CN2Cc1ccc2c(c1)c(-c1ccc(OC(F)(F)F)cc1)cn2CCCCC(=O)C1(N)CCCCC1.Cc1cccc(OC(F)(F)F)c1CN1CC2CC1CN2Cc1ccc2c(c1)c(-c1ccc(OC(F)(F)F)cc1)cn2CCCCC(=O)C1(N)CCCCC1.Cc1ccccc1CN1CC2CC1CN2Cc1ccc2c(c1)c(-c1ccc(OC(F)(F)F)cc1)cn2CCCCC(=O)C1CCCCN1.NC1(C(=O)CCCCn2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CC5CC4CN5Cc4ccccc4OC(F)(F)F)ccc32)CCCCC1.O=C(CCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CC4CC3CN4Cc3ccccc3)ccc21)C1CCCCN1 |
| InChI | InChI=1S/C41H46F6N4O3.C41H49F3N4O3.C40H44F6N4O3.C39H45F3N4O2.C38H43F3N4O2/c1-27-8-7-9-37(54-41(45,46)47)34(27)25-51-24-30-21-31(51)23-50(30)22-28-11-16-36-33(20-28)35(29-12-14-32(15-13-29)53-40(42,43)44)26-49(36)19-6-3-10-38(52)39(48)17-4-2-5-18-39;1-28-9-8-10-38(50-2)35(28)26-48-25-31-22-32(48)24-47(31)23-29-12-17-37-34(21-29)36(30-13-15-33(16-14-30)51-41(42,43)44)27-46(37)20-7-4-11-39(49)40(45)18-5-3-6-19-40;41-39(42,43)52-32-14-12-28(13-15-32)34-26-48(19-7-4-10-37(51)38(47)17-5-1-6-18-38)35-16-11-27(20-33(34)35)22-49-24-31-21-30(49)25-50(31)23-29-8-2-3-9-36(29)53-40(44,45)46;1-27-8-2-3-9-30(27)23-46-25-31-21-32(46)24-45(31)22-28-12-17-37-34(20-28)35(29-13-15-33(16-14-29)48-39(40,41)42)26-44(37)19-7-5-11-38(47)36-10-4-6-18-43-36;39-38(40,41)47-32-15-13-29(14-16-32)34-26-43(19-7-5-11-37(46)35-10-4-6-18-42-35)36-17-12-28(20-33(34)36)23-45-25-30-21-31(45)24-44(30)22-27-8-2-1-3-9-27/h7-9,11-16,20,26,30-31H,2-6,10,17-19,21-25,48H2,1H3;8-10,12-17,21,27,31-32H,3-7,11,18-20,22-26,45H2,1-2H3;2-3,8-9,11-16,20,26,30-31H,1,4-7,10,17-19,21-25,47H2;2-3,8-9,12-17,20,26,31-32,36,43H,4-7,10-11,18-19,21-25H2,1H3;1-3,8-9,12-17,20,26,30-31,35,42H,4-7,10-11,18-19,21-25H2 |
| InChIKey | RIPINTJTXIJUQA-UHFFFAOYSA-N |
| XLogP | 42.03 |
| TPSA | 318.36 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 33 |
| Rotatable Bonds | 63 |
| Heavy Atoms | 253 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3506.09 |
| LogP ≤ 5 | 42.03 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 33 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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