2-(3-chlorophenoxy)-N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propanamide

C20H22ClF3N4O2 — CID 91631482

IUPAC2-(3-chlorophenoxy)-N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propanamide
SMILESCc1nc(N2CCC(NC(=O)C(C)Oc3cccc(Cl)c3)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C20H22ClF3N4O2/c1-12(30-16-5-3-4-14(21)10-16)19(29)27-15-6-8-28(9-7-15)18-11-17(20(22,23)24)25-13(2)26-18/h3-5,10-12,15H,6-9H2,1-2H3,(H,27,29)
InChIKeyIRNRKUCQPXFTBV-UHFFFAOYSA-N
MW442.87 g/mol
LogP4.01
Rot. Bonds5

About 2-(3-chlorophenoxy)-N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propanamide

2-(3-chlorophenoxy)-N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propanamide (PubChem CID 91631482) has the molecular formula C20H22ClF3N4O2 and a molecular weight of 442.87 g/mol. Its IUPAC name is 2-(3-chlorophenoxy)-N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propanamide.

Molecular Properties

Compound Name2-(3-chlorophenoxy)-N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propanamide
PubChem CID91631482
Molecular FormulaC20H22ClF3N4O2
Molecular Weight442.87 g/mol
Exact Mass442.14
IUPAC Name2-(3-chlorophenoxy)-N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propanamide
SMILESCc1nc(N2CCC(NC(=O)C(C)Oc3cccc(Cl)c3)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C20H22ClF3N4O2/c1-12(30-16-5-3-4-14(21)10-16)19(29)27-15-6-8-28(9-7-15)18-11-17(20(22,23)24)25-13(2)26-18/h3-5,10-12,15H,6-9H2,1-2H3,(H,27,29)
InChIKeyIRNRKUCQPXFTBV-UHFFFAOYSA-N
XLogP4.01
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.87
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(3-chlorophenoxy)-N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propanamide with MolForge

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

Launch Full Analysis

Related Compounds

N-(4-((4-(dimethylamino)-6-methylpyrimidin-2-yl)amino)phenyl)-2-phenoxypropanamide
CID 18566664
3-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)propanamide;2,2,2-trifluoroacetic acid
CID 44528010
N-(4-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-4-phenoxypiperidine-1-carboxamide
CID 117869944
US9920053, Example 23
CID 118958205
US9908897, Example 68
CID 118960615
N-(4-{[4-methyl-6-(pyrrolidin-1-yl)pyrimidin-2-yl]amino}phenyl)-2-phenoxypropanamide
CID 18566670
2-(4-fluorophenoxy)-N-{1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl}acetamide
CID 91892400
Pyrimidine, 2-((m-chlorophenoxy)methyl)-4-(diethylamino)-6-methyl-, hydrochloride
CID 3025157
2-(4-Chlorophenoxy)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 17537485
2-(3-chlorophenoxy)-N-(1-pyrimidin-2-ylpiperidin-3-yl)acetamide
CID 45831624
2-(4-Fluorophenoxy)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 45857129
N-(4-chloro-2-fluorophenyl)-2-{[6-methyl-2-(4-methylpiperidin-1-yl)pyrimidin-4-yl]oxy}acetamide
CID 49675095

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenoxy)-N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propanamide?
The IUPAC name of 2-(3-chlorophenoxy)-N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propanamide (CID 91631482) is 2-(3-chlorophenoxy)-N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propanamide.
What is the SMILES notation for 2-(3-chlorophenoxy)-N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propanamide?
The canonical SMILES for 2-(3-chlorophenoxy)-N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propanamide is Cc1nc(N2CCC(NC(=O)C(C)Oc3cccc(Cl)c3)CC2)cc(C(F)(F)F)n1.
What is the InChIKey of 2-(3-chlorophenoxy)-N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propanamide?
The InChIKey is IRNRKUCQPXFTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF3N4O2/c1-12(30-16-5-3-4-14(21)10-16)19(29)27-15-6-8-28(9-7-15)18-11-17(20(22,23)24)25-13(2)26-18/h3-5,10-12,15H,6-9H2,1-2H3,(H,27,29).
What are the key properties of 2-(3-chlorophenoxy)-N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propanamide?
2-(3-chlorophenoxy)-N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propanamide has a molecular weight of 442.87 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenoxy)-N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propanamide is sourced from PubChem (CID 91631482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).