4-amino-N-[3-[5-[(4-benzylpiperazin-1-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide

C36H43F3N6O2 — CID 129185769

IUPAC4-amino-N-[3-[5-[(4-benzylpiperazin-1-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
SMILESNC1(C(=O)NCCCn2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CCN(Cc5ccccc5)CC4)ccc32)CCNCC1
InChIInChI=1S/C36H43F3N6O2/c37-36(38,39)47-30-10-8-29(9-11-30)32-26-45(18-4-15-42-34(46)35(40)13-16-41-17-14-35)33-12-7-28(23-31(32)33)25-44-21-19-43(20-22-44)24-27-5-2-1-3-6-27/h1-3,5-12,23,26,41H,4,13-22,24-25,40H2,(H,42,46)
InChIKeyXBNLJJLDSXFSEK-UHFFFAOYSA-N
MW648.77 g/mol
LogP5.11
Rot. Bonds11

About 4-amino-N-[3-[5-[(4-benzylpiperazin-1-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide

4-amino-N-[3-[5-[(4-benzylpiperazin-1-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide (PubChem CID 129185769) has the molecular formula C36H43F3N6O2 and a molecular weight of 648.77 g/mol. Its IUPAC name is 4-amino-N-[3-[5-[(4-benzylpiperazin-1-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name4-amino-N-[3-[5-[(4-benzylpiperazin-1-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
PubChem CID129185769
Molecular FormulaC36H43F3N6O2
Molecular Weight648.77 g/mol
Exact Mass648.34
IUPAC Name4-amino-N-[3-[5-[(4-benzylpiperazin-1-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
SMILESNC1(C(=O)NCCCn2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CCN(Cc5ccccc5)CC4)ccc32)CCNCC1
InChIInChI=1S/C36H43F3N6O2/c37-36(38,39)47-30-10-8-29(9-11-30)32-26-45(18-4-15-42-34(46)35(40)13-16-41-17-14-35)33-12-7-28(23-31(32)33)25-44-21-19-43(20-22-44)24-27-5-2-1-3-6-27/h1-3,5-12,23,26,41H,4,13-22,24-25,40H2,(H,42,46)
InChIKeyXBNLJJLDSXFSEK-UHFFFAOYSA-N
XLogP5.11
TPSA87.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.77
LogP ≤ 55.11
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-benzylpiperazin-1-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?
The IUPAC name of 4-amino-N-[3-[5-[(4-benzylpiperazin-1-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide (CID 129185769) is 4-amino-N-[3-[5-[(4-benzylpiperazin-1-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide.
What is the SMILES notation for 4-amino-N-[3-[5-[(4-benzylpiperazin-1-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?
The canonical SMILES for 4-amino-N-[3-[5-[(4-benzylpiperazin-1-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide is NC1(C(=O)NCCCn2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CCN(Cc5ccccc5)CC4)ccc32)CCNCC1.
What is the InChIKey of 4-amino-N-[3-[5-[(4-benzylpiperazin-1-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?
The InChIKey is XBNLJJLDSXFSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43F3N6O2/c37-36(38,39)47-30-10-8-29(9-11-30)32-26-45(18-4-15-42-34(46)35(40)13-16-41-17-14-35)33-12-7-28(23-31(32)33)25-44-21-19-43(20-22-44)24-27-5-2-1-3-6-27/h1-3,5-12,23,26,41H,4,13-22,24-25,40H2,(H,42,46).
What are the key properties of 4-amino-N-[3-[5-[(4-benzylpiperazin-1-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?
4-amino-N-[3-[5-[(4-benzylpiperazin-1-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide has a molecular weight of 648.77 g/mol, XLogP of 5.11, 11 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-benzylpiperazin-1-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 129185769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).