N-(3-pyrrol-1-ylpropyl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide

C15H20F3N3O2 — CID 110721073

IUPACN-(3-pyrrol-1-ylpropyl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide
SMILESO=C(NCCCn1cccc1)C1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C15H20F3N3O2/c16-15(17,18)14(23)21-10-4-12(5-11-21)13(22)19-6-3-9-20-7-1-2-8-20/h1-2,7-8,12H,3-6,9-11H2,(H,19,22)
InChIKeyASNDRFFSYNAOFZ-UHFFFAOYSA-N
MW331.34 g/mol
LogP1.80
Rot. Bonds5

About N-(3-pyrrol-1-ylpropyl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide

N-(3-pyrrol-1-ylpropyl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide (PubChem CID 110721073) has the molecular formula C15H20F3N3O2 and a molecular weight of 331.34 g/mol. Its IUPAC name is N-(3-pyrrol-1-ylpropyl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-pyrrol-1-ylpropyl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide
PubChem CID110721073
Molecular FormulaC15H20F3N3O2
Molecular Weight331.34 g/mol
Exact Mass331.15
IUPAC NameN-(3-pyrrol-1-ylpropyl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide
SMILESO=C(NCCCn1cccc1)C1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C15H20F3N3O2/c16-15(17,18)14(23)21-10-4-12(5-11-21)13(22)19-6-3-9-20-7-1-2-8-20/h1-2,7-8,12H,3-6,9-11H2,(H,19,22)
InChIKeyASNDRFFSYNAOFZ-UHFFFAOYSA-N
XLogP1.80
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-pyrrol-1-ylpropyl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide?
The IUPAC name of N-(3-pyrrol-1-ylpropyl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide (CID 110721073) is N-(3-pyrrol-1-ylpropyl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide.
What is the SMILES notation for N-(3-pyrrol-1-ylpropyl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide?
The canonical SMILES for N-(3-pyrrol-1-ylpropyl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide is O=C(NCCCn1cccc1)C1CCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of N-(3-pyrrol-1-ylpropyl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide?
The InChIKey is ASNDRFFSYNAOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O2/c16-15(17,18)14(23)21-10-4-12(5-11-21)13(22)19-6-3-9-20-7-1-2-8-20/h1-2,7-8,12H,3-6,9-11H2,(H,19,22).
What are the key properties of N-(3-pyrrol-1-ylpropyl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide?
N-(3-pyrrol-1-ylpropyl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide has a molecular weight of 331.34 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-pyrrol-1-ylpropyl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide is sourced from PubChem (CID 110721073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).