5-(3-chloro-5-pyrrolidin-1-ylphenoxy)-2-(trifluoromethyl)pyrimidine;2-methoxy-N-methylacetamide

C19H22ClF3N4O3 — CID 177185702

IUPAC5-(3-chloro-5-pyrrolidin-1-ylphenoxy)-2-(trifluoromethyl)pyrimidine;2-methoxy-N-methylacetamide
SMILESCNC(=O)COC.FC(F)(F)c1ncc(Oc2cc(Cl)cc(N3CCCC3)c2)cn1
InChIInChI=1S/C15H13ClF3N3O.C4H9NO2/c16-10-5-11(22-3-1-2-4-22)7-12(6-10)23-13-8-20-14(21-9-13)15(17,18)19;1-5-4(6)3-7-2/h5-9H,1-4H2;3H2,1-2H3,(H,5,6)
InChIKeyTXMSSBVXTGFKOA-UHFFFAOYSA-N
MW446.86 g/mol
LogP3.92
Rot. Bonds5

About 5-(3-chloro-5-pyrrolidin-1-ylphenoxy)-2-(trifluoromethyl)pyrimidine;2-methoxy-N-methylacetamide

5-(3-chloro-5-pyrrolidin-1-ylphenoxy)-2-(trifluoromethyl)pyrimidine;2-methoxy-N-methylacetamide (PubChem CID 177185702) has the molecular formula C19H22ClF3N4O3 and a molecular weight of 446.86 g/mol. Its IUPAC name is 5-(3-chloro-5-pyrrolidin-1-ylphenoxy)-2-(trifluoromethyl)pyrimidine;2-methoxy-N-methylacetamide.

Molecular Properties

Compound Name5-(3-chloro-5-pyrrolidin-1-ylphenoxy)-2-(trifluoromethyl)pyrimidine;2-methoxy-N-methylacetamide
PubChem CID177185702
Molecular FormulaC19H22ClF3N4O3
Molecular Weight446.86 g/mol
Exact Mass446.13
IUPAC Name5-(3-chloro-5-pyrrolidin-1-ylphenoxy)-2-(trifluoromethyl)pyrimidine;2-methoxy-N-methylacetamide
SMILESCNC(=O)COC.FC(F)(F)c1ncc(Oc2cc(Cl)cc(N3CCCC3)c2)cn1
InChIInChI=1S/C15H13ClF3N3O.C4H9NO2/c16-10-5-11(22-3-1-2-4-22)7-12(6-10)23-13-8-20-14(21-9-13)15(17,18)19;1-5-4(6)3-7-2/h5-9H,1-4H2;3H2,1-2H3,(H,5,6)
InChIKeyTXMSSBVXTGFKOA-UHFFFAOYSA-N
XLogP3.92
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.86
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(cyclobutylmethoxy)acetamide;5-(3-pyrrolidin-1-ylphenoxy)-2-(trifluoromethyl)pyrimidine
CID 177185925
5-(3-methoxy-5-pyrrolidin-1-ylphenoxy)-2-(trifluoromethyl)pyridine
CID 177185793
2-(oxolan-3-yloxy)acetamide;5-(3-pyrrolidin-1-ylphenoxy)-2-(trifluoromethyl)pyrimidine
CID 177186018
1-[3-chloro-5-(trifluoromethoxy)phenyl]piperidine
CID 175748238
2-ethoxy-N-[(3R,4S)-4-methoxy-1-[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxyphenyl]pyrrolidin-3-yl]acetamide
CID 177185911
1-[4-(3,5-dichlorophenoxy)phenyl]pyrrolidine
CID 168514885
N-(5-chloro-2-pyrrolidin-1-ylphenyl)-2-methoxyacetamide
CID 47108337
2-[(2-methoxyacetyl)amino]-5-piperidin-1-ylbenzoic acid;2,2,2-trifluoroacetic acid
CID 146057975
2-methoxy-N-(2-methoxy-4-pyrrolidin-1-ylphenyl)acetamide
CID 168512322
N-(3-chloro-4-piperidin-1-ylphenyl)-2-methoxyacetamide
CID 47296916
5-(3,5-dimethylphenoxy)-2-(trifluoromethyl)pyrimidine;ethane;hydroiodide
CID 176690867
[2-(methylamino)-2-oxoethyl] 4-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]piperazine-1-carboxylate
CID 59218218

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-5-pyrrolidin-1-ylphenoxy)-2-(trifluoromethyl)pyrimidine;2-methoxy-N-methylacetamide?
The IUPAC name of 5-(3-chloro-5-pyrrolidin-1-ylphenoxy)-2-(trifluoromethyl)pyrimidine;2-methoxy-N-methylacetamide (CID 177185702) is 5-(3-chloro-5-pyrrolidin-1-ylphenoxy)-2-(trifluoromethyl)pyrimidine;2-methoxy-N-methylacetamide.
What is the SMILES notation for 5-(3-chloro-5-pyrrolidin-1-ylphenoxy)-2-(trifluoromethyl)pyrimidine;2-methoxy-N-methylacetamide?
The canonical SMILES for 5-(3-chloro-5-pyrrolidin-1-ylphenoxy)-2-(trifluoromethyl)pyrimidine;2-methoxy-N-methylacetamide is CNC(=O)COC.FC(F)(F)c1ncc(Oc2cc(Cl)cc(N3CCCC3)c2)cn1.
What is the InChIKey of 5-(3-chloro-5-pyrrolidin-1-ylphenoxy)-2-(trifluoromethyl)pyrimidine;2-methoxy-N-methylacetamide?
The InChIKey is TXMSSBVXTGFKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3N3O.C4H9NO2/c16-10-5-11(22-3-1-2-4-22)7-12(6-10)23-13-8-20-14(21-9-13)15(17,18)19;1-5-4(6)3-7-2/h5-9H,1-4H2;3H2,1-2H3,(H,5,6).
What are the key properties of 5-(3-chloro-5-pyrrolidin-1-ylphenoxy)-2-(trifluoromethyl)pyrimidine;2-methoxy-N-methylacetamide?
5-(3-chloro-5-pyrrolidin-1-ylphenoxy)-2-(trifluoromethyl)pyrimidine;2-methoxy-N-methylacetamide has a molecular weight of 446.86 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-5-pyrrolidin-1-ylphenoxy)-2-(trifluoromethyl)pyrimidine;2-methoxy-N-methylacetamide is sourced from PubChem (CID 177185702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).