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

C26H32F3N5O2 — CID 129186169

IUPAC4-amino-N-[3-[5-(methylaminomethyl)-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
SMILESCNCc1ccc2c(c1)c(-c1ccc(OC(F)(F)F)cc1)cn2CCCNC(=O)C1(N)CCNCC1
InChIInChI=1S/C26H32F3N5O2/c1-31-16-18-3-8-23-21(15-18)22(19-4-6-20(7-5-19)36-26(27,28)29)17-34(23)14-2-11-33-24(35)25(30)9-12-32-13-10-25/h3-8,15,17,31-32H,2,9-14,16,30H2,1H3,(H,33,35)
InChIKeyHOLGSINQBOWEIR-UHFFFAOYSA-N
MW503.57 g/mol
LogP3.51
Rot. Bonds9

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

4-amino-N-[3-[5-(methylaminomethyl)-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide (PubChem CID 129186169) has the molecular formula C26H32F3N5O2 and a molecular weight of 503.57 g/mol. Its IUPAC name is 4-amino-N-[3-[5-(methylaminomethyl)-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name4-amino-N-[3-[5-(methylaminomethyl)-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
PubChem CID129186169
Molecular FormulaC26H32F3N5O2
Molecular Weight503.57 g/mol
Exact Mass503.25
IUPAC Name4-amino-N-[3-[5-(methylaminomethyl)-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
SMILESCNCc1ccc2c(c1)c(-c1ccc(OC(F)(F)F)cc1)cn2CCCNC(=O)C1(N)CCNCC1
InChIInChI=1S/C26H32F3N5O2/c1-31-16-18-3-8-23-21(15-18)22(19-4-6-20(7-5-19)36-26(27,28)29)17-34(23)14-2-11-33-24(35)25(30)9-12-32-13-10-25/h3-8,15,17,31-32H,2,9-14,16,30H2,1H3,(H,33,35)
InChIKeyHOLGSINQBOWEIR-UHFFFAOYSA-N
XLogP3.51
TPSA93.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.57
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-(methylaminomethyl)-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?
The IUPAC name of 4-amino-N-[3-[5-(methylaminomethyl)-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide (CID 129186169) is 4-amino-N-[3-[5-(methylaminomethyl)-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide.
What is the SMILES notation for 4-amino-N-[3-[5-(methylaminomethyl)-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?
The canonical SMILES for 4-amino-N-[3-[5-(methylaminomethyl)-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide is CNCc1ccc2c(c1)c(-c1ccc(OC(F)(F)F)cc1)cn2CCCNC(=O)C1(N)CCNCC1.
What is the InChIKey of 4-amino-N-[3-[5-(methylaminomethyl)-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?
The InChIKey is HOLGSINQBOWEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N5O2/c1-31-16-18-3-8-23-21(15-18)22(19-4-6-20(7-5-19)36-26(27,28)29)17-34(23)14-2-11-33-24(35)25(30)9-12-32-13-10-25/h3-8,15,17,31-32H,2,9-14,16,30H2,1H3,(H,33,35).
What are the key properties of 4-amino-N-[3-[5-(methylaminomethyl)-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?
4-amino-N-[3-[5-(methylaminomethyl)-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide has a molecular weight of 503.57 g/mol, XLogP of 3.51, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[3-[5-(methylaminomethyl)-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 129186169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).