N-[3-[5-[[5-[(2,6-dimethylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[3-[[5-[[1-[3-(piperazine-2-carbonylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-4-(trifluoromethyl)phenyl]piperazine-2-carboxamide

C75H83F9N12O4 — CID 129203829

IUPACN-[3-[5-[[5-[(2,6-dimethylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[3-[[5-[[1-[3-(piperazine-2-carbonylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-4-(trifluoromethyl)phenyl]piperazine-2-carboxamide
SMILESCc1cccc(C)c1CN1CC2CC1CN2Cc1ccc2c(c1)c(-c1ccc(OC(F)(F)F)cc1)cn2CCCNC(=O)C1CNCC(c2ccc(C(F)(F)F)c(CN3CC4CC3CN4Cc3ccc4c(c3)c(-c3ccc(OC(F)(F)F)cc3)cn4CCCNC(=O)C3CNCCN3)c2)N1
InChIInChI=1S/C75H83F9N12O4/c1-46-6-3-7-47(2)62(46)43-96-42-55-32-57(96)40-94(55)37-49-9-21-70-61(29-49)64(51-12-17-59(18-13-51)100-75(82,83)84)45-92(70)27-5-23-89-72(98)68-35-86-33-66(90-68)52-14-19-65(73(76,77)78)53(30-52)38-95-41-54-31-56(95)39-93(54)36-48-8-20-69-60(28-48)63(50-10-15-58(16-11-50)99-74(79,80)81)44-91(69)26-4-22-88-71(97)67-34-85-24-25-87-67/h3,6-21,28-30,44-45,54-57,66-68,85-87,90H,4-5,22-27,31-43H2,1-2H3,(H,88,97)(H,89,98)
InChIKeyVENMBRAOCQBFLK-UHFFFAOYSA-N
MW1387.55 g/mol
LogP11.16
Rot. Bonds23

About N-[3-[5-[[5-[(2,6-dimethylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[3-[[5-[[1-[3-(piperazine-2-carbonylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-4-(trifluoromethyl)phenyl]piperazine-2-carboxamide

N-[3-[5-[[5-[(2,6-dimethylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[3-[[5-[[1-[3-(piperazine-2-carbonylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-4-(trifluoromethyl)phenyl]piperazine-2-carboxamide (PubChem CID 129203829) has the molecular formula C75H83F9N12O4 and a molecular weight of 1387.55 g/mol. Its IUPAC name is N-[3-[5-[[5-[(2,6-dimethylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[3-[[5-[[1-[3-(piperazine-2-carbonylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-4-(trifluoromethyl)phenyl]piperazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[5-[[5-[(2,6-dimethylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[3-[[5-[[1-[3-(piperazine-2-carbonylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-4-(trifluoromethyl)phenyl]piperazine-2-carboxamide
PubChem CID129203829
Molecular FormulaC75H83F9N12O4
Molecular Weight1387.55 g/mol
Exact Mass1386.65
IUPAC NameN-[3-[5-[[5-[(2,6-dimethylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[3-[[5-[[1-[3-(piperazine-2-carbonylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-4-(trifluoromethyl)phenyl]piperazine-2-carboxamide
SMILESCc1cccc(C)c1CN1CC2CC1CN2Cc1ccc2c(c1)c(-c1ccc(OC(F)(F)F)cc1)cn2CCCNC(=O)C1CNCC(c2ccc(C(F)(F)F)c(CN3CC4CC3CN4Cc3ccc4c(c3)c(-c3ccc(OC(F)(F)F)cc3)cn4CCCNC(=O)C3CNCCN3)c2)N1
InChIInChI=1S/C75H83F9N12O4/c1-46-6-3-7-47(2)62(46)43-96-42-55-32-57(96)40-94(55)37-49-9-21-70-61(29-49)64(51-12-17-59(18-13-51)100-75(82,83)84)45-92(70)27-5-23-89-72(98)68-35-86-33-66(90-68)52-14-19-65(73(76,77)78)53(30-52)38-95-41-54-31-56(95)39-93(54)36-48-8-20-69-60(28-48)63(50-10-15-58(16-11-50)99-74(79,80)81)44-91(69)26-4-22-88-71(97)67-34-85-24-25-87-67/h3,6-21,28-30,44-45,54-57,66-68,85-87,90H,4-5,22-27,31-43H2,1-2H3,(H,88,97)(H,89,98)
InChIKeyVENMBRAOCQBFLK-UHFFFAOYSA-N
XLogP11.16
TPSA147.60 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms100
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001387.55
LogP ≤ 511.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N-[3-[5-[[5-[(2,6-dimethylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[3-[[5-[[1-[3-(piperazine-2-carbonylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-4-(trifluoromethyl)phenyl]piperazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[[5-[(2,6-dimethylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[3-[[5-[[1-[3-(piperazine-2-carbonylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-4-(trifluoromethyl)phenyl]piperazine-2-carboxamide?
The IUPAC name of N-[3-[5-[[5-[(2,6-dimethylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[3-[[5-[[1-[3-(piperazine-2-carbonylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-4-(trifluoromethyl)phenyl]piperazine-2-carboxamide (CID 129203829) is N-[3-[5-[[5-[(2,6-dimethylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[3-[[5-[[1-[3-(piperazine-2-carbonylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-4-(trifluoromethyl)phenyl]piperazine-2-carboxamide.
What is the SMILES notation for N-[3-[5-[[5-[(2,6-dimethylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[3-[[5-[[1-[3-(piperazine-2-carbonylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-4-(trifluoromethyl)phenyl]piperazine-2-carboxamide?
The canonical SMILES for N-[3-[5-[[5-[(2,6-dimethylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[3-[[5-[[1-[3-(piperazine-2-carbonylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-4-(trifluoromethyl)phenyl]piperazine-2-carboxamide is Cc1cccc(C)c1CN1CC2CC1CN2Cc1ccc2c(c1)c(-c1ccc(OC(F)(F)F)cc1)cn2CCCNC(=O)C1CNCC(c2ccc(C(F)(F)F)c(CN3CC4CC3CN4Cc3ccc4c(c3)c(-c3ccc(OC(F)(F)F)cc3)cn4CCCNC(=O)C3CNCCN3)c2)N1.
What is the InChIKey of N-[3-[5-[[5-[(2,6-dimethylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[3-[[5-[[1-[3-(piperazine-2-carbonylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-4-(trifluoromethyl)phenyl]piperazine-2-carboxamide?
The InChIKey is VENMBRAOCQBFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H83F9N12O4/c1-46-6-3-7-47(2)62(46)43-96-42-55-32-57(96)40-94(55)37-49-9-21-70-61(29-49)64(51-12-17-59(18-13-51)100-75(82,83)84)45-92(70)27-5-23-89-72(98)68-35-86-33-66(90-68)52-14-19-65(73(76,77)78)53(30-52)38-95-41-54-31-56(95)39-93(54)36-48-8-20-69-60(28-48)63(50-10-15-58(16-11-50)99-74(79,80)81)44-91(69)26-4-22-88-71(97)67-34-85-24-25-87-67/h3,6-21,28-30,44-45,54-57,66-68,85-87,90H,4-5,22-27,31-43H2,1-2H3,(H,88,97)(H,89,98).
What are the key properties of N-[3-[5-[[5-[(2,6-dimethylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[3-[[5-[[1-[3-(piperazine-2-carbonylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-4-(trifluoromethyl)phenyl]piperazine-2-carboxamide?
N-[3-[5-[[5-[(2,6-dimethylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[3-[[5-[[1-[3-(piperazine-2-carbonylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-4-(trifluoromethyl)phenyl]piperazine-2-carboxamide has a molecular weight of 1387.55 g/mol, XLogP of 11.16, 23 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[[5-[(2,6-dimethylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[3-[[5-[[1-[3-(piperazine-2-carbonylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-4-(trifluoromethyl)phenyl]piperazine-2-carboxamide is sourced from PubChem (CID 129203829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).