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

C36H43Cl2FN6O2 — CID 122484835

IUPAC4-amino-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
SMILESNC1(C(=O)NCCCn2cc(-c3ccc(OCF)cc3)c3cc(CN4CCN(Cc5c(Cl)cccc5Cl)CC4)ccc32)CCNCC1
InChIInChI=1S/C36H43Cl2FN6O2/c37-32-3-1-4-33(38)31(32)23-44-19-17-43(18-20-44)22-26-5-10-34-29(21-26)30(27-6-8-28(9-7-27)47-25-39)24-45(34)16-2-13-42-35(46)36(40)11-14-41-15-12-36/h1,3-10,21,24,41H,2,11-20,22-23,25,40H2,(H,42,46)
InChIKeyVFFAFMLUSLPUQN-UHFFFAOYSA-N
MW681.68 g/mol
LogP5.83
Rot. Bonds12

About 4-amino-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide

4-amino-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide (PubChem CID 122484835) has the molecular formula C36H43Cl2FN6O2 and a molecular weight of 681.68 g/mol. Its IUPAC name is 4-amino-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name4-amino-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
PubChem CID122484835
Molecular FormulaC36H43Cl2FN6O2
Molecular Weight681.68 g/mol
Exact Mass680.28
IUPAC Name4-amino-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
SMILESNC1(C(=O)NCCCn2cc(-c3ccc(OCF)cc3)c3cc(CN4CCN(Cc5c(Cl)cccc5Cl)CC4)ccc32)CCNCC1
InChIInChI=1S/C36H43Cl2FN6O2/c37-32-3-1-4-33(38)31(32)23-44-19-17-43(18-20-44)22-26-5-10-34-29(21-26)30(27-6-8-28(9-7-27)47-25-39)24-45(34)16-2-13-42-35(46)36(40)11-14-41-15-12-36/h1,3-10,21,24,41H,2,11-20,22-23,25,40H2,(H,42,46)
InChIKeyVFFAFMLUSLPUQN-UHFFFAOYSA-N
XLogP5.83
TPSA87.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.68
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 4-amino-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?
The IUPAC name of 4-amino-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide (CID 122484835) is 4-amino-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide.
What is the SMILES notation for 4-amino-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?
The canonical SMILES for 4-amino-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide is NC1(C(=O)NCCCn2cc(-c3ccc(OCF)cc3)c3cc(CN4CCN(Cc5c(Cl)cccc5Cl)CC4)ccc32)CCNCC1.
What is the InChIKey of 4-amino-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?
The InChIKey is VFFAFMLUSLPUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43Cl2FN6O2/c37-32-3-1-4-33(38)31(32)23-44-19-17-43(18-20-44)22-26-5-10-34-29(21-26)30(27-6-8-28(9-7-27)47-25-39)24-45(34)16-2-13-42-35(46)36(40)11-14-41-15-12-36/h1,3-10,21,24,41H,2,11-20,22-23,25,40H2,(H,42,46).
What are the key properties of 4-amino-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?
4-amino-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide has a molecular weight of 681.68 g/mol, XLogP of 5.83, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 122484835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).