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

C44H47Cl2F3N8O2 — CID 129186103

IUPACN-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-(1H-indazol-6-ylmethylamino)piperidine-4-carboxamide
SMILESO=C(NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21)C1(NCc2ccc3cn[nH]c3c2)CCNCC1
InChIInChI=1S/C44H47Cl2F3N8O2/c45-38-3-1-4-39(46)37(38)28-56-21-19-55(20-22-56)27-31-6-12-41-35(23-31)36(32-8-10-34(11-9-32)59-44(47,48)49)29-57(41)18-2-15-51-42(58)43(13-16-50-17-14-43)52-25-30-5-7-33-26-53-54-40(33)24-30/h1,3-12,23-24,26,29,50,52H,2,13-22,25,27-28H2,(H,51,58)(H,53,54)
InChIKeyIHUJTDWMNHQICL-UHFFFAOYSA-N
MW847.81 g/mol
LogP8.13
Rot. Bonds14

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

N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-(1H-indazol-6-ylmethylamino)piperidine-4-carboxamide (PubChem CID 129186103) has the molecular formula C44H47Cl2F3N8O2 and a molecular weight of 847.81 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-(1H-indazol-6-ylmethylamino)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-(1H-indazol-6-ylmethylamino)piperidine-4-carboxamide
PubChem CID129186103
Molecular FormulaC44H47Cl2F3N8O2
Molecular Weight847.81 g/mol
Exact Mass846.32
IUPAC NameN-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-(1H-indazol-6-ylmethylamino)piperidine-4-carboxamide
SMILESO=C(NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21)C1(NCc2ccc3cn[nH]c3c2)CCNCC1
InChIInChI=1S/C44H47Cl2F3N8O2/c45-38-3-1-4-39(46)37(38)28-56-21-19-55(20-22-56)27-31-6-12-41-35(23-31)36(32-8-10-34(11-9-32)59-44(47,48)49)29-57(41)18-2-15-51-42(58)43(13-16-50-17-14-43)52-25-30-5-7-33-26-53-54-40(33)24-30/h1,3-12,23-24,26,29,50,52H,2,13-22,25,27-28H2,(H,51,58)(H,53,54)
InChIKeyIHUJTDWMNHQICL-UHFFFAOYSA-N
XLogP8.13
TPSA102.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.81
LogP ≤ 58.13
H-Bond Donors ≤ 54
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 N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-(1H-indazol-6-ylmethylamino)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-(1H-indazol-6-ylmethylamino)piperidine-4-carboxamide (CID 129186103) is N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-(1H-indazol-6-ylmethylamino)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-(1H-indazol-6-ylmethylamino)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-(1H-indazol-6-ylmethylamino)piperidine-4-carboxamide is O=C(NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21)C1(NCc2ccc3cn[nH]c3c2)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-(1H-indazol-6-ylmethylamino)piperidine-4-carboxamide?
The InChIKey is IHUJTDWMNHQICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47Cl2F3N8O2/c45-38-3-1-4-39(46)37(38)28-56-21-19-55(20-22-56)27-31-6-12-41-35(23-31)36(32-8-10-34(11-9-32)59-44(47,48)49)29-57(41)18-2-15-51-42(58)43(13-16-50-17-14-43)52-25-30-5-7-33-26-53-54-40(33)24-30/h1,3-12,23-24,26,29,50,52H,2,13-22,25,27-28H2,(H,51,58)(H,53,54).
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-(1H-indazol-6-ylmethylamino)piperidine-4-carboxamide?
N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-(1H-indazol-6-ylmethylamino)piperidine-4-carboxamide has a molecular weight of 847.81 g/mol, XLogP of 8.13, 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-(1H-indazol-6-ylmethylamino)piperidine-4-carboxamide is sourced from PubChem (CID 129186103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).