2-(oxolan-3-yloxy)acetamide;5-(3-pyrrolidin-1-ylphenoxy)-2-(trifluoromethyl)pyrimidine

C21H25F3N4O4 — CID 177186018

IUPAC2-(oxolan-3-yloxy)acetamide;5-(3-pyrrolidin-1-ylphenoxy)-2-(trifluoromethyl)pyrimidine
SMILESFC(F)(F)c1ncc(Oc2cccc(N3CCCC3)c2)cn1.NC(=O)COC1CCOC1
InChIInChI=1S/C15H14F3N3O.C6H11NO3/c16-15(17,18)14-19-9-13(10-20-14)22-12-5-3-4-11(8-12)21-6-1-2-7-21;7-6(8)4-10-5-1-2-9-3-5/h3-5,8-10H,1-2,6-7H2;5H,1-4H2,(H2,7,8)
InChIKeyIHWXZDJSDBPLCQ-UHFFFAOYSA-N
MW454.45 g/mol
LogP3.17
Rot. Bonds6

About 2-(oxolan-3-yloxy)acetamide;5-(3-pyrrolidin-1-ylphenoxy)-2-(trifluoromethyl)pyrimidine

2-(oxolan-3-yloxy)acetamide;5-(3-pyrrolidin-1-ylphenoxy)-2-(trifluoromethyl)pyrimidine (PubChem CID 177186018) has the molecular formula C21H25F3N4O4 and a molecular weight of 454.45 g/mol. Its IUPAC name is 2-(oxolan-3-yloxy)acetamide;5-(3-pyrrolidin-1-ylphenoxy)-2-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-(oxolan-3-yloxy)acetamide;5-(3-pyrrolidin-1-ylphenoxy)-2-(trifluoromethyl)pyrimidine
PubChem CID177186018
Molecular FormulaC21H25F3N4O4
Molecular Weight454.45 g/mol
Exact Mass454.18
IUPAC Name2-(oxolan-3-yloxy)acetamide;5-(3-pyrrolidin-1-ylphenoxy)-2-(trifluoromethyl)pyrimidine
SMILESFC(F)(F)c1ncc(Oc2cccc(N3CCCC3)c2)cn1.NC(=O)COC1CCOC1
InChIInChI=1S/C15H14F3N3O.C6H11NO3/c16-15(17,18)14-19-9-13(10-20-14)22-12-5-3-4-11(8-12)21-6-1-2-7-21;7-6(8)4-10-5-1-2-9-3-5/h3-5,8-10H,1-2,6-7H2;5H,1-4H2,(H2,7,8)
InChIKeyIHWXZDJSDBPLCQ-UHFFFAOYSA-N
XLogP3.17
TPSA99.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(cyclobutylmethoxy)acetamide;5-(3-pyrrolidin-1-ylphenoxy)-2-(trifluoromethyl)pyrimidine
CID 177185925
2-ethoxy-N-[(3R,4S)-4-methoxy-1-[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxyphenyl]pyrrolidin-3-yl]acetamide
CID 177185911
2-[(3R,4S)-3-[[1-(3-methoxyphenyl)piperidin-4-yl]amino]oxan-4-yl]oxyacetamide
CID 91772882
5-(3-chloro-5-pyrrolidin-1-ylphenoxy)-2-(trifluoromethyl)pyrimidine;2-methoxy-N-methylacetamide
CID 177185702
[3-(trifluoromethyl)phenyl]methyl 2-[(3S)-oxolan-3-yl]oxyacetate
CID 166323892
3-[2-(oxolan-3-yloxy)ethoxy]benzoic acid
CID 63557403
2-[(3-methyloxetan-3-yl)methoxy]-N-[(3S)-1-[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]pyrrolidin-3-yl]acetamide
CID 177186053
2-phenoxy-N-[(3S)-1-[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]pyrrolidin-3-yl]acetamide
CID 177185716
1-(3-fluorophenyl)-2-(oxolan-3-yloxy)ethanone
CID 63559072
2-fluoro-5-[[5-(3-morpholin-4-ylphenoxy)pyrimidin-2-yl]amino]benzoic acid
CID 123941958
1-[3-(oxiran-2-ylmethoxy)phenyl]pyrrolidine
CID 146098529
1-methyl-3-[3-(oxolan-3-yloxymethyl)phenyl]pyrazole-5-carboxylic acid
CID 167836268

Frequently Asked Questions

What is the IUPAC name of 2-(oxolan-3-yloxy)acetamide;5-(3-pyrrolidin-1-ylphenoxy)-2-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-(oxolan-3-yloxy)acetamide;5-(3-pyrrolidin-1-ylphenoxy)-2-(trifluoromethyl)pyrimidine (CID 177186018) is 2-(oxolan-3-yloxy)acetamide;5-(3-pyrrolidin-1-ylphenoxy)-2-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-(oxolan-3-yloxy)acetamide;5-(3-pyrrolidin-1-ylphenoxy)-2-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-(oxolan-3-yloxy)acetamide;5-(3-pyrrolidin-1-ylphenoxy)-2-(trifluoromethyl)pyrimidine is FC(F)(F)c1ncc(Oc2cccc(N3CCCC3)c2)cn1.NC(=O)COC1CCOC1.
What is the InChIKey of 2-(oxolan-3-yloxy)acetamide;5-(3-pyrrolidin-1-ylphenoxy)-2-(trifluoromethyl)pyrimidine?
The InChIKey is IHWXZDJSDBPLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O.C6H11NO3/c16-15(17,18)14-19-9-13(10-20-14)22-12-5-3-4-11(8-12)21-6-1-2-7-21;7-6(8)4-10-5-1-2-9-3-5/h3-5,8-10H,1-2,6-7H2;5H,1-4H2,(H2,7,8).
What are the key properties of 2-(oxolan-3-yloxy)acetamide;5-(3-pyrrolidin-1-ylphenoxy)-2-(trifluoromethyl)pyrimidine?
2-(oxolan-3-yloxy)acetamide;5-(3-pyrrolidin-1-ylphenoxy)-2-(trifluoromethyl)pyrimidine has a molecular weight of 454.45 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxolan-3-yloxy)acetamide;5-(3-pyrrolidin-1-ylphenoxy)-2-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 177186018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).