N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[3-[(3,5-dimethoxyphenyl)methoxy]phenyl]methylamino]piperidine-4-carboxamide

C52H57Cl2F3N6O5 — CID 129186024

IUPACN-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[3-[(3,5-dimethoxyphenyl)methoxy]phenyl]methylamino]piperidine-4-carboxamide
SMILESCOc1cc(COc2cccc(CNC3(C(=O)NCCCn4cc(-c5ccc(OC(F)(F)F)cc5)c5cc(CN6CCN(Cc7c(Cl)cccc7Cl)CC6)ccc54)CCNCC3)c2)cc(OC)c1
InChIInChI=1S/C52H57Cl2F3N6O5/c1-65-42-27-38(28-43(30-42)66-2)35-67-41-7-3-6-36(26-41)31-60-51(16-19-58-20-17-51)50(64)59-18-5-21-63-34-45(39-11-13-40(14-12-39)68-52(55,56)57)44-29-37(10-15-49(44)63)32-61-22-24-62(25-23-61)33-46-47(53)8-4-9-48(46)54/h3-4,6-15,26-30,34,58,60H,5,16-25,31-33,35H2,1-2H3,(H,59,64)
InChIKeyOWPBYLHQOGXZOJ-UHFFFAOYSA-N
MW973.97 g/mol
LogP9.85
Rot. Bonds19

About N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[3-[(3,5-dimethoxyphenyl)methoxy]phenyl]methylamino]piperidine-4-carboxamide

N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[3-[(3,5-dimethoxyphenyl)methoxy]phenyl]methylamino]piperidine-4-carboxamide (PubChem CID 129186024) has the molecular formula C52H57Cl2F3N6O5 and a molecular weight of 973.97 g/mol. Its IUPAC name is N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[3-[(3,5-dimethoxyphenyl)methoxy]phenyl]methylamino]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[3-[(3,5-dimethoxyphenyl)methoxy]phenyl]methylamino]piperidine-4-carboxamide
PubChem CID129186024
Molecular FormulaC52H57Cl2F3N6O5
Molecular Weight973.97 g/mol
Exact Mass972.37
IUPAC NameN-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[3-[(3,5-dimethoxyphenyl)methoxy]phenyl]methylamino]piperidine-4-carboxamide
SMILESCOc1cc(COc2cccc(CNC3(C(=O)NCCCn4cc(-c5ccc(OC(F)(F)F)cc5)c5cc(CN6CCN(Cc7c(Cl)cccc7Cl)CC6)ccc54)CCNCC3)c2)cc(OC)c1
InChIInChI=1S/C52H57Cl2F3N6O5/c1-65-42-27-38(28-43(30-42)66-2)35-67-41-7-3-6-36(26-41)31-60-51(16-19-58-20-17-51)50(64)59-18-5-21-63-34-45(39-11-13-40(14-12-39)68-52(55,56)57)44-29-37(10-15-49(44)63)32-61-22-24-62(25-23-61)33-46-47(53)8-4-9-48(46)54/h3-4,6-15,26-30,34,58,60H,5,16-25,31-33,35H2,1-2H3,(H,59,64)
InChIKeyOWPBYLHQOGXZOJ-UHFFFAOYSA-N
XLogP9.85
TPSA101.49 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500973.97
LogP ≤ 59.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[3-[(3,5-dimethoxyphenyl)methoxy]phenyl]methylamino]piperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[3-[(3,5-dimethoxyphenyl)methoxy]phenyl]methylamino]piperidine-4-carboxamide?
The IUPAC name of N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[3-[(3,5-dimethoxyphenyl)methoxy]phenyl]methylamino]piperidine-4-carboxamide (CID 129186024) is N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[3-[(3,5-dimethoxyphenyl)methoxy]phenyl]methylamino]piperidine-4-carboxamide.
What is the SMILES notation for N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[3-[(3,5-dimethoxyphenyl)methoxy]phenyl]methylamino]piperidine-4-carboxamide?
The canonical SMILES for N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[3-[(3,5-dimethoxyphenyl)methoxy]phenyl]methylamino]piperidine-4-carboxamide is COc1cc(COc2cccc(CNC3(C(=O)NCCCn4cc(-c5ccc(OC(F)(F)F)cc5)c5cc(CN6CCN(Cc7c(Cl)cccc7Cl)CC6)ccc54)CCNCC3)c2)cc(OC)c1.
What is the InChIKey of N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[3-[(3,5-dimethoxyphenyl)methoxy]phenyl]methylamino]piperidine-4-carboxamide?
The InChIKey is OWPBYLHQOGXZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H57Cl2F3N6O5/c1-65-42-27-38(28-43(30-42)66-2)35-67-41-7-3-6-36(26-41)31-60-51(16-19-58-20-17-51)50(64)59-18-5-21-63-34-45(39-11-13-40(14-12-39)68-52(55,56)57)44-29-37(10-15-49(44)63)32-61-22-24-62(25-23-61)33-46-47(53)8-4-9-48(46)54/h3-4,6-15,26-30,34,58,60H,5,16-25,31-33,35H2,1-2H3,(H,59,64).
What are the key properties of N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[3-[(3,5-dimethoxyphenyl)methoxy]phenyl]methylamino]piperidine-4-carboxamide?
N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[3-[(3,5-dimethoxyphenyl)methoxy]phenyl]methylamino]piperidine-4-carboxamide has a molecular weight of 973.97 g/mol, XLogP of 9.85, 19 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[3-[(3,5-dimethoxyphenyl)methoxy]phenyl]methylamino]piperidine-4-carboxamide is sourced from PubChem (CID 129186024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).