3-(oxolan-2-ylmethyl)-5-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione

C21H23F3N4O4 — CID 121025497

IUPAC3-(oxolan-2-ylmethyl)-5-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione
SMILESO=C(c1c[nH]c(=O)n(CC2CCCO2)c1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H23F3N4O4/c22-21(23,24)14-3-1-4-15(11-14)26-6-8-27(9-7-26)18(29)17-12-25-20(31)28(19(17)30)13-16-5-2-10-32-16/h1,3-4,11-12,16H,2,5-10,13H2,(H,25,31)
InChIKeyOHPFGJYWTVDSEJ-UHFFFAOYSA-N
MW452.43 g/mol
LogP1.70
Rot. Bonds4

About 3-(oxolan-2-ylmethyl)-5-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione

3-(oxolan-2-ylmethyl)-5-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione (PubChem CID 121025497) has the molecular formula C21H23F3N4O4 and a molecular weight of 452.43 g/mol. Its IUPAC name is 3-(oxolan-2-ylmethyl)-5-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(oxolan-2-ylmethyl)-5-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione
PubChem CID121025497
Molecular FormulaC21H23F3N4O4
Molecular Weight452.43 g/mol
Exact Mass452.17
IUPAC Name3-(oxolan-2-ylmethyl)-5-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione
SMILESO=C(c1c[nH]c(=O)n(CC2CCCO2)c1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H23F3N4O4/c22-21(23,24)14-3-1-4-15(11-14)26-6-8-27(9-7-26)18(29)17-12-25-20(31)28(19(17)30)13-16-5-2-10-32-16/h1,3-4,11-12,16H,2,5-10,13H2,(H,25,31)
InChIKeyOHPFGJYWTVDSEJ-UHFFFAOYSA-N
XLogP1.70
TPSA87.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[[(2R)-oxolan-2-yl]methoxy]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 39723479
[(2R)-oxolan-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 1222722
2-[(2R)-morpholin-2-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 99936481
3-[[N-[[(2S)-oxolan-2-yl]methyl]-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid
CID 94081226
3-[[N-(oxolan-2-ylmethyl)-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid
CID 50801072
3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]chromen-2-one
CID 2090673
[2-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl] acetate
CID 5018131
pyridin-4-yl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 2166152
4-methyl-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-imidazol-2-one
CID 143125296
[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
CID 55464918
N-[(1-benzylpiperidin-4-yl)methyl]-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121025569
N-(4-carbamoylphenyl)-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121025425

Frequently Asked Questions

What is the IUPAC name of 3-(oxolan-2-ylmethyl)-5-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-(oxolan-2-ylmethyl)-5-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione (CID 121025497) is 3-(oxolan-2-ylmethyl)-5-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-(oxolan-2-ylmethyl)-5-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-(oxolan-2-ylmethyl)-5-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione is O=C(c1c[nH]c(=O)n(CC2CCCO2)c1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 3-(oxolan-2-ylmethyl)-5-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione?
The InChIKey is OHPFGJYWTVDSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O4/c22-21(23,24)14-3-1-4-15(11-14)26-6-8-27(9-7-26)18(29)17-12-25-20(31)28(19(17)30)13-16-5-2-10-32-16/h1,3-4,11-12,16H,2,5-10,13H2,(H,25,31).
What are the key properties of 3-(oxolan-2-ylmethyl)-5-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione?
3-(oxolan-2-ylmethyl)-5-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione has a molecular weight of 452.43 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxolan-2-ylmethyl)-5-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 121025497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).