(3S)-4-[3-chloro-5-(trifluoromethyl)pyrazin-2-yl]-3-(hydroxymethyl)piperazine-1-carboxylic acid

C11H12ClF3N4O3 — CID 170428547

IUPAC(3S)-4-[3-chloro-5-(trifluoromethyl)pyrazin-2-yl]-3-(hydroxymethyl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2ncc(C(F)(F)F)nc2Cl)[C@H](CO)C1
InChIInChI=1S/C11H12ClF3N4O3/c12-8-9(16-3-7(17-8)11(13,14)15)19-2-1-18(10(21)22)4-6(19)5-20/h3,6,20H,1-2,4-5H2,(H,21,22)/t6-/m0/s1
InChIKeyPLXBRNGZZVPYOD-LURJTMIESA-N
MW340.69 g/mol
LogP1.31
Rot. Bonds2

About (3S)-4-[3-chloro-5-(trifluoromethyl)pyrazin-2-yl]-3-(hydroxymethyl)piperazine-1-carboxylic acid

(3S)-4-[3-chloro-5-(trifluoromethyl)pyrazin-2-yl]-3-(hydroxymethyl)piperazine-1-carboxylic acid (PubChem CID 170428547) has the molecular formula C11H12ClF3N4O3 and a molecular weight of 340.69 g/mol. Its IUPAC name is (3S)-4-[3-chloro-5-(trifluoromethyl)pyrazin-2-yl]-3-(hydroxymethyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-[3-chloro-5-(trifluoromethyl)pyrazin-2-yl]-3-(hydroxymethyl)piperazine-1-carboxylic acid
PubChem CID170428547
Molecular FormulaC11H12ClF3N4O3
Molecular Weight340.69 g/mol
Exact Mass340.06
IUPAC Name(3S)-4-[3-chloro-5-(trifluoromethyl)pyrazin-2-yl]-3-(hydroxymethyl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2ncc(C(F)(F)F)nc2Cl)[C@H](CO)C1
InChIInChI=1S/C11H12ClF3N4O3/c12-8-9(16-3-7(17-8)11(13,14)15)19-2-1-18(10(21)22)4-6(19)5-20/h3,6,20H,1-2,4-5H2,(H,21,22)/t6-/m0/s1
InChIKeyPLXBRNGZZVPYOD-LURJTMIESA-N
XLogP1.31
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.69
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[6-chloro-3-methoxycarbonyl-5-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylic acid
CID 175475661
(3R)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-(sulfanylmethyl)piperazine-1-carboxylic acid
CID 175475658
(2R)-2-tert-butyl-4-[3-chloro-5-(trifluoromethyl)pyrazin-2-yl]-3-(methylcarbamoyl)piperazine-1-carboxylic acid
CID 175776849
(3S)-3-ethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 174238663
(3S)-3-(hydroxymethyl)-4-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxylic acid
CID 149432438
tert-butyl (3R)-4-[3-bromo-4-methyl-5-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylate
CID 171587811
4-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)piperazine-1-carboxylic acid
CID 66697151
(3R)-3-(hydroxymethyl)-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylic acid
CID 166746439
(3S)-4-(7-bromo-6-chloro-8-fluoro-3-nitroquinolin-4-yl)-3-(hydroxymethyl)piperazine-1-carboxylic acid
CID 138680292
(3R)-3-(acetyloxymethyl)-4-[4-iodo-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid
CID 170428678
3-(hydroxymethyl)-4-(3-nitro-1,7-naphthyridin-4-yl)piperazine-1-carboxylic acid
CID 175186418
3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-1-carboxylic acid
CID 91149200

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[3-chloro-5-(trifluoromethyl)pyrazin-2-yl]-3-(hydroxymethyl)piperazine-1-carboxylic acid?
The IUPAC name of (3S)-4-[3-chloro-5-(trifluoromethyl)pyrazin-2-yl]-3-(hydroxymethyl)piperazine-1-carboxylic acid (CID 170428547) is (3S)-4-[3-chloro-5-(trifluoromethyl)pyrazin-2-yl]-3-(hydroxymethyl)piperazine-1-carboxylic acid.
What is the SMILES notation for (3S)-4-[3-chloro-5-(trifluoromethyl)pyrazin-2-yl]-3-(hydroxymethyl)piperazine-1-carboxylic acid?
The canonical SMILES for (3S)-4-[3-chloro-5-(trifluoromethyl)pyrazin-2-yl]-3-(hydroxymethyl)piperazine-1-carboxylic acid is O=C(O)N1CCN(c2ncc(C(F)(F)F)nc2Cl)[C@H](CO)C1.
What is the InChIKey of (3S)-4-[3-chloro-5-(trifluoromethyl)pyrazin-2-yl]-3-(hydroxymethyl)piperazine-1-carboxylic acid?
The InChIKey is PLXBRNGZZVPYOD-LURJTMIESA-N. The full InChI is InChI=1S/C11H12ClF3N4O3/c12-8-9(16-3-7(17-8)11(13,14)15)19-2-1-18(10(21)22)4-6(19)5-20/h3,6,20H,1-2,4-5H2,(H,21,22)/t6-/m0/s1.
What are the key properties of (3S)-4-[3-chloro-5-(trifluoromethyl)pyrazin-2-yl]-3-(hydroxymethyl)piperazine-1-carboxylic acid?
(3S)-4-[3-chloro-5-(trifluoromethyl)pyrazin-2-yl]-3-(hydroxymethyl)piperazine-1-carboxylic acid has a molecular weight of 340.69 g/mol, XLogP of 1.31, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[3-chloro-5-(trifluoromethyl)pyrazin-2-yl]-3-(hydroxymethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 170428547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).