N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide

C12H18F3N3O3 — CID 120944954

IUPACN-[(4-hydroxypyrrolidin-3-yl)methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
SMILESO=C(NCC1CNCC1O)C1CCC(C(F)(F)F)NC1=O
InChIInChI=1S/C12H18F3N3O3/c13-12(14,15)9-2-1-7(11(21)18-9)10(20)17-4-6-3-16-5-8(6)19/h6-9,16,19H,1-5H2,(H,17,20)(H,18,21)
InChIKeyWPUZFVJGIOGUQU-UHFFFAOYSA-N
MW309.29 g/mol
LogP-0.86
Rot. Bonds3

About N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide

N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide (PubChem CID 120944954) has the molecular formula C12H18F3N3O3 and a molecular weight of 309.29 g/mol. Its IUPAC name is N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-hydroxypyrrolidin-3-yl)methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
PubChem CID120944954
Molecular FormulaC12H18F3N3O3
Molecular Weight309.29 g/mol
Exact Mass309.13
IUPAC NameN-[(4-hydroxypyrrolidin-3-yl)methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
SMILESO=C(NCC1CNCC1O)C1CCC(C(F)(F)F)NC1=O
InChIInChI=1S/C12H18F3N3O3/c13-12(14,15)9-2-1-7(11(21)18-9)10(20)17-4-6-3-16-5-8(6)19/h6-9,16,19H,1-5H2,(H,17,20)(H,18,21)
InChIKeyWPUZFVJGIOGUQU-UHFFFAOYSA-N
XLogP-0.86
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 5-0.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide?
The IUPAC name of N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide (CID 120944954) is N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide.
What is the SMILES notation for N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide?
The canonical SMILES for N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide is O=C(NCC1CNCC1O)C1CCC(C(F)(F)F)NC1=O.
What is the InChIKey of N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide?
The InChIKey is WPUZFVJGIOGUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O3/c13-12(14,15)9-2-1-7(11(21)18-9)10(20)17-4-6-3-16-5-8(6)19/h6-9,16,19H,1-5H2,(H,17,20)(H,18,21).
What are the key properties of N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide?
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide has a molecular weight of 309.29 g/mol, XLogP of -0.86, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide is sourced from PubChem (CID 120944954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).