4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid

C10H11F3N4O2 — CID 171778967

IUPAC4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C10H11F3N4O2/c11-10(12,13)7-5-14-8(15-6-7)16-1-3-17(4-2-16)9(18)19/h5-6H,1-4H2,(H,18,19)
InChIKeyLTACIKTVCZFIBU-UHFFFAOYSA-N
MW276.22 g/mol
LogP1.30
Rot. Bonds1

About 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid

4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid (PubChem CID 171778967) has the molecular formula C10H11F3N4O2 and a molecular weight of 276.22 g/mol. Its IUPAC name is 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
PubChem CID171778967
Molecular FormulaC10H11F3N4O2
Molecular Weight276.22 g/mol
Exact Mass276.08
IUPAC Name4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C10H11F3N4O2/c11-10(12,13)7-5-14-8(15-6-7)16-1-3-17(4-2-16)9(18)19/h5-6H,1-4H2,(H,18,19)
InChIKeyLTACIKTVCZFIBU-UHFFFAOYSA-N
XLogP1.30
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.22
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide
CID 129105303
(3S)-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid
CID 175531054
4-[5-[difluoro(phenyl)methyl]pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 118022948
phenyl-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 171778996
(2S)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 174238746
(2-bromophenyl)-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 175596351
[(3R)-3-aminopiperidin-1-yl]-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 168798772
3-(propan-2-ylamino)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one;hydrochloride
CID 171493025
(3S)-3-ethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 174238663
tert-butyl N-[(2R)-1-oxo-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-yl]carbamate
CID 171493245
[3-(2-methylbutan-2-yl)azetidin-3-yl]-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 171493249
tert-butyl 4-methyl-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]piperazine-1-carboxylate
CID 171493560

Frequently Asked Questions

What is the IUPAC name of 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid (CID 171778967) is 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid is O=C(O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid?
The InChIKey is LTACIKTVCZFIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N4O2/c11-10(12,13)7-5-14-8(15-6-7)16-1-3-17(4-2-16)9(18)19/h5-6H,1-4H2,(H,18,19).
What are the key properties of 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid?
4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid has a molecular weight of 276.22 g/mol, XLogP of 1.30, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 171778967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).