2-[2-(hydroxymethyl)phenyl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrimidine-5-carboxamide

C19H21F3N4O2 — CID 67006596

IUPAC2-[2-(hydroxymethyl)phenyl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrimidine-5-carboxamide
SMILESO=C(NC1CCN(CC(F)(F)F)CC1)c1cnc(-c2ccccc2CO)nc1
InChIInChI=1S/C19H21F3N4O2/c20-19(21,22)12-26-7-5-15(6-8-26)25-18(28)14-9-23-17(24-10-14)16-4-2-1-3-13(16)11-27/h1-4,9-10,15,27H,5-8,11-12H2,(H,25,28)
InChIKeyZBPRXUYBAHUGPT-UHFFFAOYSA-N
MW394.40 g/mol
LogP2.39
Rot. Bonds5

About 2-[2-(hydroxymethyl)phenyl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrimidine-5-carboxamide

2-[2-(hydroxymethyl)phenyl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrimidine-5-carboxamide (PubChem CID 67006596) has the molecular formula C19H21F3N4O2 and a molecular weight of 394.40 g/mol. Its IUPAC name is 2-[2-(hydroxymethyl)phenyl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[2-(hydroxymethyl)phenyl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrimidine-5-carboxamide
PubChem CID67006596
Molecular FormulaC19H21F3N4O2
Molecular Weight394.40 g/mol
Exact Mass394.16
IUPAC Name2-[2-(hydroxymethyl)phenyl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrimidine-5-carboxamide
SMILESO=C(NC1CCN(CC(F)(F)F)CC1)c1cnc(-c2ccccc2CO)nc1
InChIInChI=1S/C19H21F3N4O2/c20-19(21,22)12-26-7-5-15(6-8-26)25-18(28)14-9-23-17(24-10-14)16-4-2-1-3-13(16)11-27/h1-4,9-10,15,27H,5-8,11-12H2,(H,25,28)
InChIKeyZBPRXUYBAHUGPT-UHFFFAOYSA-N
XLogP2.39
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2-(hydroxymethyl)phenyl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(hydroxymethyl)phenyl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrimidine-5-carboxamide?
The IUPAC name of 2-[2-(hydroxymethyl)phenyl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrimidine-5-carboxamide (CID 67006596) is 2-[2-(hydroxymethyl)phenyl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[2-(hydroxymethyl)phenyl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[2-(hydroxymethyl)phenyl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrimidine-5-carboxamide is O=C(NC1CCN(CC(F)(F)F)CC1)c1cnc(-c2ccccc2CO)nc1.
What is the InChIKey of 2-[2-(hydroxymethyl)phenyl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrimidine-5-carboxamide?
The InChIKey is ZBPRXUYBAHUGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O2/c20-19(21,22)12-26-7-5-15(6-8-26)25-18(28)14-9-23-17(24-10-14)16-4-2-1-3-13(16)11-27/h1-4,9-10,15,27H,5-8,11-12H2,(H,25,28).
What are the key properties of 2-[2-(hydroxymethyl)phenyl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrimidine-5-carboxamide?
2-[2-(hydroxymethyl)phenyl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrimidine-5-carboxamide has a molecular weight of 394.40 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(hydroxymethyl)phenyl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 67006596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).