N-(2-hydroxy-2-methylpropyl)-2-[6-oxo-2-(4,4,4-trifluorobutyl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetamide

C21H23F6N3O3 — CID 137426159

IUPACN-(2-hydroxy-2-methylpropyl)-2-[6-oxo-2-(4,4,4-trifluorobutyl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetamide
SMILESCC(C)(O)CNC(=O)Cn1c(CCCC(F)(F)F)nc(-c2ccc(C(F)(F)F)cc2)cc1=O
InChIInChI=1S/C21H23F6N3O3/c1-19(2,33)12-28-17(31)11-30-16(4-3-9-20(22,23)24)29-15(10-18(30)32)13-5-7-14(8-6-13)21(25,26)27/h5-8,10,33H,3-4,9,11-12H2,1-2H3,(H,28,31)
InChIKeyHLMGUBOIBMFEFG-UHFFFAOYSA-N
MW479.42 g/mol
LogP3.70
Rot. Bonds8

About N-(2-hydroxy-2-methylpropyl)-2-[6-oxo-2-(4,4,4-trifluorobutyl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetamide

N-(2-hydroxy-2-methylpropyl)-2-[6-oxo-2-(4,4,4-trifluorobutyl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetamide (PubChem CID 137426159) has the molecular formula C21H23F6N3O3 and a molecular weight of 479.42 g/mol. Its IUPAC name is N-(2-hydroxy-2-methylpropyl)-2-[6-oxo-2-(4,4,4-trifluorobutyl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-methylpropyl)-2-[6-oxo-2-(4,4,4-trifluorobutyl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetamide
PubChem CID137426159
Molecular FormulaC21H23F6N3O3
Molecular Weight479.42 g/mol
Exact Mass479.16
IUPAC NameN-(2-hydroxy-2-methylpropyl)-2-[6-oxo-2-(4,4,4-trifluorobutyl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetamide
SMILESCC(C)(O)CNC(=O)Cn1c(CCCC(F)(F)F)nc(-c2ccc(C(F)(F)F)cc2)cc1=O
InChIInChI=1S/C21H23F6N3O3/c1-19(2,33)12-28-17(31)11-30-16(4-3-9-20(22,23)24)29-15(10-18(30)32)13-5-7-14(8-6-13)21(25,26)27/h5-8,10,33H,3-4,9,11-12H2,1-2H3,(H,28,31)
InChIKeyHLMGUBOIBMFEFG-UHFFFAOYSA-N
XLogP3.70
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.42
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(2-hydroxy-2-methylpropyl)-2-[6-oxo-2-(4,4,4-trifluorobutyl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetamide 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 N-(2-hydroxy-2-methylpropyl)-2-[6-oxo-2-(4,4,4-trifluorobutyl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetamide?
The IUPAC name of N-(2-hydroxy-2-methylpropyl)-2-[6-oxo-2-(4,4,4-trifluorobutyl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetamide (CID 137426159) is N-(2-hydroxy-2-methylpropyl)-2-[6-oxo-2-(4,4,4-trifluorobutyl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetamide.
What is the SMILES notation for N-(2-hydroxy-2-methylpropyl)-2-[6-oxo-2-(4,4,4-trifluorobutyl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetamide?
The canonical SMILES for N-(2-hydroxy-2-methylpropyl)-2-[6-oxo-2-(4,4,4-trifluorobutyl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetamide is CC(C)(O)CNC(=O)Cn1c(CCCC(F)(F)F)nc(-c2ccc(C(F)(F)F)cc2)cc1=O.
What is the InChIKey of N-(2-hydroxy-2-methylpropyl)-2-[6-oxo-2-(4,4,4-trifluorobutyl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetamide?
The InChIKey is HLMGUBOIBMFEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F6N3O3/c1-19(2,33)12-28-17(31)11-30-16(4-3-9-20(22,23)24)29-15(10-18(30)32)13-5-7-14(8-6-13)21(25,26)27/h5-8,10,33H,3-4,9,11-12H2,1-2H3,(H,28,31).
What are the key properties of N-(2-hydroxy-2-methylpropyl)-2-[6-oxo-2-(4,4,4-trifluorobutyl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetamide?
N-(2-hydroxy-2-methylpropyl)-2-[6-oxo-2-(4,4,4-trifluorobutyl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetamide has a molecular weight of 479.42 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2-methylpropyl)-2-[6-oxo-2-(4,4,4-trifluorobutyl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetamide is sourced from PubChem (CID 137426159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).