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

C51H57Cl2FN6O3 — CID 122471421

IUPAC3-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]piperidine-4-carboxamide
SMILESCc1ccc(COc2ccc(Cl)cc2CNC2CNCCC2C(=O)NCCCn2cc(-c3cccc(F)c3)c3c(CN4CCN(CCOc5ccc(Cl)cc5)CC4)cccc32)cc1
InChIInChI=1S/C51H57Cl2FN6O3/c1-36-9-11-37(12-10-36)35-63-49-18-15-42(53)29-40(49)31-57-47-32-55-21-19-45(47)51(61)56-20-4-22-60-34-46(38-5-2-7-43(54)30-38)50-39(6-3-8-48(50)60)33-59-25-23-58(24-26-59)27-28-62-44-16-13-41(52)14-17-44/h2-3,5-18,29-30,34,45,47,55,57H,4,19-28,31-33,35H2,1H3,(H,56,61)
InChIKeyQJLUWXVILAJCRQ-UHFFFAOYSA-N
MW891.96 g/mol
LogP9.11
Rot. Bonds18

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

3-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]piperidine-4-carboxamide (PubChem CID 122471421) has the molecular formula C51H57Cl2FN6O3 and a molecular weight of 891.96 g/mol. Its IUPAC name is 3-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name3-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]piperidine-4-carboxamide
PubChem CID122471421
Molecular FormulaC51H57Cl2FN6O3
Molecular Weight891.96 g/mol
Exact Mass890.39
IUPAC Name3-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]piperidine-4-carboxamide
SMILESCc1ccc(COc2ccc(Cl)cc2CNC2CNCCC2C(=O)NCCCn2cc(-c3cccc(F)c3)c3c(CN4CCN(CCOc5ccc(Cl)cc5)CC4)cccc32)cc1
InChIInChI=1S/C51H57Cl2FN6O3/c1-36-9-11-37(12-10-36)35-63-49-18-15-42(53)29-40(49)31-57-47-32-55-21-19-45(47)51(61)56-20-4-22-60-34-46(38-5-2-7-43(54)30-38)50-39(6-3-8-48(50)60)33-59-25-23-58(24-26-59)27-28-62-44-16-13-41(52)14-17-44/h2-3,5-18,29-30,34,45,47,55,57H,4,19-28,31-33,35H2,1H3,(H,56,61)
InChIKeyQJLUWXVILAJCRQ-UHFFFAOYSA-N
XLogP9.11
TPSA83.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.96
LogP ≤ 59.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]piperidine-4-carboxamide?
The IUPAC name of 3-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]piperidine-4-carboxamide (CID 122471421) is 3-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]piperidine-4-carboxamide.
What is the SMILES notation for 3-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]piperidine-4-carboxamide?
The canonical SMILES for 3-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]piperidine-4-carboxamide is Cc1ccc(COc2ccc(Cl)cc2CNC2CNCCC2C(=O)NCCCn2cc(-c3cccc(F)c3)c3c(CN4CCN(CCOc5ccc(Cl)cc5)CC4)cccc32)cc1.
What is the InChIKey of 3-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]piperidine-4-carboxamide?
The InChIKey is QJLUWXVILAJCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H57Cl2FN6O3/c1-36-9-11-37(12-10-36)35-63-49-18-15-42(53)29-40(49)31-57-47-32-55-21-19-45(47)51(61)56-20-4-22-60-34-46(38-5-2-7-43(54)30-38)50-39(6-3-8-48(50)60)33-59-25-23-58(24-26-59)27-28-62-44-16-13-41(52)14-17-44/h2-3,5-18,29-30,34,45,47,55,57H,4,19-28,31-33,35H2,1H3,(H,56,61).
What are the key properties of 3-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]piperidine-4-carboxamide?
3-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]piperidine-4-carboxamide has a molecular weight of 891.96 g/mol, XLogP of 9.11, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 122471421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).