N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]-4-[[5-methyl-2-[(4-methylphenyl)methoxy]phenyl]methylamino]piperidine-4-carboxamide

C52H60ClFN6O3 — CID 122471405

IUPACN-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]-4-[[5-methyl-2-[(4-methylphenyl)methoxy]phenyl]methylamino]piperidine-4-carboxamide
SMILESCc1ccc(COc2ccc(C)cc2CNC2(C(=O)NCCCn3cc(-c4cccc(F)c4)c4c(CN5CCN(CCOc6ccc(Cl)cc6)CC5)cccc43)CCNCC2)cc1
InChIInChI=1S/C52H60ClFN6O3/c1-38-10-13-40(14-11-38)37-63-49-19-12-39(2)32-43(49)34-57-52(20-23-55-24-21-52)51(61)56-22-5-25-60-36-47(41-6-3-8-45(54)33-41)50-42(7-4-9-48(50)60)35-59-28-26-58(27-29-59)30-31-62-46-17-15-44(53)16-18-46/h3-4,6-19,32-33,36,55,57H,5,20-31,34-35,37H2,1-2H3,(H,56,61)
InChIKeyHRPCKKJSGKEBRE-UHFFFAOYSA-N
MW871.54 g/mol
LogP8.91
Rot. Bonds18

About N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]-4-[[5-methyl-2-[(4-methylphenyl)methoxy]phenyl]methylamino]piperidine-4-carboxamide

N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]-4-[[5-methyl-2-[(4-methylphenyl)methoxy]phenyl]methylamino]piperidine-4-carboxamide (PubChem CID 122471405) has the molecular formula C52H60ClFN6O3 and a molecular weight of 871.54 g/mol. Its IUPAC name is N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]-4-[[5-methyl-2-[(4-methylphenyl)methoxy]phenyl]methylamino]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]-4-[[5-methyl-2-[(4-methylphenyl)methoxy]phenyl]methylamino]piperidine-4-carboxamide
PubChem CID122471405
Molecular FormulaC52H60ClFN6O3
Molecular Weight871.54 g/mol
Exact Mass870.44
IUPAC NameN-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]-4-[[5-methyl-2-[(4-methylphenyl)methoxy]phenyl]methylamino]piperidine-4-carboxamide
SMILESCc1ccc(COc2ccc(C)cc2CNC2(C(=O)NCCCn3cc(-c4cccc(F)c4)c4c(CN5CCN(CCOc6ccc(Cl)cc6)CC5)cccc43)CCNCC2)cc1
InChIInChI=1S/C52H60ClFN6O3/c1-38-10-13-40(14-11-38)37-63-49-19-12-39(2)32-43(49)34-57-52(20-23-55-24-21-52)51(61)56-22-5-25-60-36-47(41-6-3-8-45(54)33-41)50-42(7-4-9-48(50)60)35-59-28-26-58(27-29-59)30-31-62-46-17-15-44(53)16-18-46/h3-4,6-19,32-33,36,55,57H,5,20-31,34-35,37H2,1-2H3,(H,56,61)
InChIKeyHRPCKKJSGKEBRE-UHFFFAOYSA-N
XLogP8.91
TPSA83.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.54
LogP ≤ 58.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]-4-[[5-methyl-2-[(4-methylphenyl)methoxy]phenyl]methylamino]piperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]-4-[[5-methyl-2-[(4-methylphenyl)methoxy]phenyl]methylamino]piperidine-4-carboxamide?
The IUPAC name of N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]-4-[[5-methyl-2-[(4-methylphenyl)methoxy]phenyl]methylamino]piperidine-4-carboxamide (CID 122471405) is N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]-4-[[5-methyl-2-[(4-methylphenyl)methoxy]phenyl]methylamino]piperidine-4-carboxamide.
What is the SMILES notation for N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]-4-[[5-methyl-2-[(4-methylphenyl)methoxy]phenyl]methylamino]piperidine-4-carboxamide?
The canonical SMILES for N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]-4-[[5-methyl-2-[(4-methylphenyl)methoxy]phenyl]methylamino]piperidine-4-carboxamide is Cc1ccc(COc2ccc(C)cc2CNC2(C(=O)NCCCn3cc(-c4cccc(F)c4)c4c(CN5CCN(CCOc6ccc(Cl)cc6)CC5)cccc43)CCNCC2)cc1.
What is the InChIKey of N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]-4-[[5-methyl-2-[(4-methylphenyl)methoxy]phenyl]methylamino]piperidine-4-carboxamide?
The InChIKey is HRPCKKJSGKEBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H60ClFN6O3/c1-38-10-13-40(14-11-38)37-63-49-19-12-39(2)32-43(49)34-57-52(20-23-55-24-21-52)51(61)56-22-5-25-60-36-47(41-6-3-8-45(54)33-41)50-42(7-4-9-48(50)60)35-59-28-26-58(27-29-59)30-31-62-46-17-15-44(53)16-18-46/h3-4,6-19,32-33,36,55,57H,5,20-31,34-35,37H2,1-2H3,(H,56,61).
What are the key properties of N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]-4-[[5-methyl-2-[(4-methylphenyl)methoxy]phenyl]methylamino]piperidine-4-carboxamide?
N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]-4-[[5-methyl-2-[(4-methylphenyl)methoxy]phenyl]methylamino]piperidine-4-carboxamide has a molecular weight of 871.54 g/mol, XLogP of 8.91, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]-4-[[5-methyl-2-[(4-methylphenyl)methoxy]phenyl]methylamino]piperidine-4-carboxamide is sourced from PubChem (CID 122471405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).