[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 4-(2,2,2-trifluoroethoxymethyl)benzoate

C21H23F3N4O4 — CID 55541420

IUPAC[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 4-(2,2,2-trifluoroethoxymethyl)benzoate
SMILESCC(OC(=O)c1ccc(COCC(F)(F)F)cc1)C(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H23F3N4O4/c1-15(18(29)27-9-11-28(12-10-27)20-25-7-2-8-26-20)32-19(30)17-5-3-16(4-6-17)13-31-14-21(22,23)24/h2-8,15H,9-14H2,1H3
InChIKeyPBSXOHUOEDBUFX-UHFFFAOYSA-N
MW452.43 g/mol
LogP2.45
Rot. Bonds7

About [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 4-(2,2,2-trifluoroethoxymethyl)benzoate

[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 4-(2,2,2-trifluoroethoxymethyl)benzoate (PubChem CID 55541420) has the molecular formula C21H23F3N4O4 and a molecular weight of 452.43 g/mol. Its IUPAC name is [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 4-(2,2,2-trifluoroethoxymethyl)benzoate.

Molecular Properties

Compound Name[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 4-(2,2,2-trifluoroethoxymethyl)benzoate
PubChem CID55541420
Molecular FormulaC21H23F3N4O4
Molecular Weight452.43 g/mol
Exact Mass452.17
IUPAC Name[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 4-(2,2,2-trifluoroethoxymethyl)benzoate
SMILESCC(OC(=O)c1ccc(COCC(F)(F)F)cc1)C(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H23F3N4O4/c1-15(18(29)27-9-11-28(12-10-27)20-25-7-2-8-26-20)32-19(30)17-5-3-16(4-6-17)13-31-14-21(22,23)24/h2-8,15H,9-14H2,1H3
InChIKeyPBSXOHUOEDBUFX-UHFFFAOYSA-N
XLogP2.45
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-{[4-(2-Pyridinyl)-1-piperazinyl]carbonyl}benzyl 2,2,2-trifluoroethyl ether
CID 1091772
[2-Oxo-2-(pyrimidin-2-ylamino)ethyl] 2,4-difluorobenzoate
CID 2418131
Benzoic acid 1-(4-fluoro-phenyl)-4-[4-(5-fluoro-pyrimidin-2-yl)-piperazin-1-yl]-butyl ester
CID 15729922
1-[4-Pyrimidin-2-yl-6-[[4-(trifluoromethyl)phenyl]methoxy]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 166100749
5-((4-fluorobenzyl)oxy)-2-(4-(pyrimidin-2-yl)piperazine-1-carbonyl)-4H-pyran-4-one
CID 42227291
2-Phenylmethoxy-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 53318981
Methyl 4-({[1-(pyrimidin-2-yl)piperidin-4-yl]methyl}carbamoyl)benzoate
CID 49687763
2-Oxo-1-phenyl-2-(4-{4-[3-(trifluoromethyl)phenyl]pyrimidin-2-YL}piperazin-1-YL)ethyl acetate
CID 46082227
[(3S)-1-(2-aminopyrimidin-4-yl)piperidin-3-yl] 5-fluoro-2-methylbenzoate
CID 100741145
methyl 4-[(Z)-{2-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]hydrazinylidene}methyl]benzoate
CID 5866415
[1-(4-Fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl] 4-fluorobenzoate
CID 15729915
(R)-tert-butyl 4-(5-(2-fluoro-4-formylbenzyloxy)pyrimidin-2-yl)-3-methylpiperazine-1-carboxylate
CID 58190406

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 4-(2,2,2-trifluoroethoxymethyl)benzoate?
The IUPAC name of [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 4-(2,2,2-trifluoroethoxymethyl)benzoate (CID 55541420) is [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 4-(2,2,2-trifluoroethoxymethyl)benzoate.
What is the SMILES notation for [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 4-(2,2,2-trifluoroethoxymethyl)benzoate?
The canonical SMILES for [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 4-(2,2,2-trifluoroethoxymethyl)benzoate is CC(OC(=O)c1ccc(COCC(F)(F)F)cc1)C(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 4-(2,2,2-trifluoroethoxymethyl)benzoate?
The InChIKey is PBSXOHUOEDBUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O4/c1-15(18(29)27-9-11-28(12-10-27)20-25-7-2-8-26-20)32-19(30)17-5-3-16(4-6-17)13-31-14-21(22,23)24/h2-8,15H,9-14H2,1H3.
What are the key properties of [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 4-(2,2,2-trifluoroethoxymethyl)benzoate?
[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 4-(2,2,2-trifluoroethoxymethyl)benzoate has a molecular weight of 452.43 g/mol, XLogP of 2.45, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 4-(2,2,2-trifluoroethoxymethyl)benzoate is sourced from PubChem (CID 55541420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).