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

C14H18F3N3O2 — CID 110716286

IUPACN-(2-pyrrol-1-ylethyl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide
SMILESO=C(NCCn1cccc1)C1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C14H18F3N3O2/c15-14(16,17)13(22)20-8-3-11(4-9-20)12(21)18-5-10-19-6-1-2-7-19/h1-2,6-7,11H,3-5,8-10H2,(H,18,21)
InChIKeyHSXFPKVJVJPTEC-UHFFFAOYSA-N
MW317.31 g/mol
LogP1.41
Rot. Bonds4

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

N-(2-pyrrol-1-ylethyl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide (PubChem CID 110716286) has the molecular formula C14H18F3N3O2 and a molecular weight of 317.31 g/mol. Its IUPAC name is N-(2-pyrrol-1-ylethyl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(2-pyrrol-1-ylethyl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide
PubChem CID110716286
Molecular FormulaC14H18F3N3O2
Molecular Weight317.31 g/mol
Exact Mass317.14
IUPAC NameN-(2-pyrrol-1-ylethyl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide
SMILESO=C(NCCn1cccc1)C1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C14H18F3N3O2/c15-14(16,17)13(22)20-8-3-11(4-9-20)12(21)18-5-10-19-6-1-2-7-19/h1-2,6-7,11H,3-5,8-10H2,(H,18,21)
InChIKeyHSXFPKVJVJPTEC-UHFFFAOYSA-N
XLogP1.41
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-pyrrol-1-ylethyl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide?
The IUPAC name of N-(2-pyrrol-1-ylethyl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide (CID 110716286) is N-(2-pyrrol-1-ylethyl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide.
What is the SMILES notation for N-(2-pyrrol-1-ylethyl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide?
The canonical SMILES for N-(2-pyrrol-1-ylethyl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide is O=C(NCCn1cccc1)C1CCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of N-(2-pyrrol-1-ylethyl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide?
The InChIKey is HSXFPKVJVJPTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O2/c15-14(16,17)13(22)20-8-3-11(4-9-20)12(21)18-5-10-19-6-1-2-7-19/h1-2,6-7,11H,3-5,8-10H2,(H,18,21).
What are the key properties of N-(2-pyrrol-1-ylethyl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide?
N-(2-pyrrol-1-ylethyl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide has a molecular weight of 317.31 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-pyrrol-1-ylethyl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide is sourced from PubChem (CID 110716286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).