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

C43H47Cl2F3N6O3 — CID 129186075

IUPACN-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[(3-hydroxyphenyl)methylamino]piperidine-4-carboxamide
SMILESO=C(NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21)C1(NCc2cccc(O)c2)CCNCC1
InChIInChI=1S/C43H47Cl2F3N6O3/c44-38-6-2-7-39(45)37(38)28-53-22-20-52(21-23-53)27-31-8-13-40-35(25-31)36(32-9-11-34(12-10-32)57-43(46,47)48)29-54(40)19-3-16-50-41(56)42(14-17-49-18-15-42)51-26-30-4-1-5-33(55)24-30/h1-2,4-13,24-25,29,49,51,55H,3,14-23,26-28H2,(H,50,56)
InChIKeyWPIGVGJNYIDXCZ-UHFFFAOYSA-N
MW823.79 g/mol
LogP7.96
Rot. Bonds14

About N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[(3-hydroxyphenyl)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-hydroxyphenyl)methylamino]piperidine-4-carboxamide (PubChem CID 129186075) has the molecular formula C43H47Cl2F3N6O3 and a molecular weight of 823.79 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-hydroxyphenyl)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-hydroxyphenyl)methylamino]piperidine-4-carboxamide
PubChem CID129186075
Molecular FormulaC43H47Cl2F3N6O3
Molecular Weight823.79 g/mol
Exact Mass822.30
IUPAC NameN-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[(3-hydroxyphenyl)methylamino]piperidine-4-carboxamide
SMILESO=C(NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21)C1(NCc2cccc(O)c2)CCNCC1
InChIInChI=1S/C43H47Cl2F3N6O3/c44-38-6-2-7-39(45)37(38)28-53-22-20-52(21-23-53)27-31-8-13-40-35(25-31)36(32-9-11-34(12-10-32)57-43(46,47)48)29-54(40)19-3-16-50-41(56)42(14-17-49-18-15-42)51-26-30-4-1-5-33(55)24-30/h1-2,4-13,24-25,29,49,51,55H,3,14-23,26-28H2,(H,50,56)
InChIKeyWPIGVGJNYIDXCZ-UHFFFAOYSA-N
XLogP7.96
TPSA94.03 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.79
LogP ≤ 57.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-hydroxyphenyl)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-hydroxyphenyl)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-hydroxyphenyl)methylamino]piperidine-4-carboxamide (CID 129186075) is N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[(3-hydroxyphenyl)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-hydroxyphenyl)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-hydroxyphenyl)methylamino]piperidine-4-carboxamide is O=C(NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21)C1(NCc2cccc(O)c2)CCNCC1.
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-hydroxyphenyl)methylamino]piperidine-4-carboxamide?
The InChIKey is WPIGVGJNYIDXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H47Cl2F3N6O3/c44-38-6-2-7-39(45)37(38)28-53-22-20-52(21-23-53)27-31-8-13-40-35(25-31)36(32-9-11-34(12-10-32)57-43(46,47)48)29-54(40)19-3-16-50-41(56)42(14-17-49-18-15-42)51-26-30-4-1-5-33(55)24-30/h1-2,4-13,24-25,29,49,51,55H,3,14-23,26-28H2,(H,50,56).
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-hydroxyphenyl)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-hydroxyphenyl)methylamino]piperidine-4-carboxamide has a molecular weight of 823.79 g/mol, XLogP of 7.96, 14 rotatable bonds, 4 hydrogen bond donors, and 8 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-hydroxyphenyl)methylamino]piperidine-4-carboxamide is sourced from PubChem (CID 129186075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).