(3R)-4-(6-chloropyrazin-2-yl)-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylic acid

C12H13ClF3N5O3 — CID 89405053

IUPAC(3R)-4-(6-chloropyrazin-2-yl)-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylic acid
SMILESO=C(NCC(F)(F)F)[C@H]1CN(C(=O)O)CCN1c1cncc(Cl)n1
InChIInChI=1S/C12H13ClF3N5O3/c13-8-3-17-4-9(19-8)21-2-1-20(11(23)24)5-7(21)10(22)18-6-12(14,15)16/h3-4,7H,1-2,5-6H2,(H,18,22)(H,23,24)/t7-/m1/s1
InChIKeyHQLHFEANQZNZSS-SSDOTTSWSA-N
MW367.72 g/mol
LogP0.98
Rot. Bonds3

About (3R)-4-(6-chloropyrazin-2-yl)-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylic acid

(3R)-4-(6-chloropyrazin-2-yl)-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylic acid (PubChem CID 89405053) has the molecular formula C12H13ClF3N5O3 and a molecular weight of 367.72 g/mol. Its IUPAC name is (3R)-4-(6-chloropyrazin-2-yl)-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-4-(6-chloropyrazin-2-yl)-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylic acid
PubChem CID89405053
Molecular FormulaC12H13ClF3N5O3
Molecular Weight367.72 g/mol
Exact Mass367.07
IUPAC Name(3R)-4-(6-chloropyrazin-2-yl)-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylic acid
SMILESO=C(NCC(F)(F)F)[C@H]1CN(C(=O)O)CCN1c1cncc(Cl)n1
InChIInChI=1S/C12H13ClF3N5O3/c13-8-3-17-4-9(19-8)21-2-1-20(11(23)24)5-7(21)10(22)18-6-12(14,15)16/h3-4,7H,1-2,5-6H2,(H,18,22)(H,23,24)/t7-/m1/s1
InChIKeyHQLHFEANQZNZSS-SSDOTTSWSA-N
XLogP0.98
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.72
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-(6-chloropyrazin-2-yl)-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylic acid?
The IUPAC name of (3R)-4-(6-chloropyrazin-2-yl)-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylic acid (CID 89405053) is (3R)-4-(6-chloropyrazin-2-yl)-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylic acid.
What is the SMILES notation for (3R)-4-(6-chloropyrazin-2-yl)-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylic acid?
The canonical SMILES for (3R)-4-(6-chloropyrazin-2-yl)-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylic acid is O=C(NCC(F)(F)F)[C@H]1CN(C(=O)O)CCN1c1cncc(Cl)n1.
What is the InChIKey of (3R)-4-(6-chloropyrazin-2-yl)-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylic acid?
The InChIKey is HQLHFEANQZNZSS-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H13ClF3N5O3/c13-8-3-17-4-9(19-8)21-2-1-20(11(23)24)5-7(21)10(22)18-6-12(14,15)16/h3-4,7H,1-2,5-6H2,(H,18,22)(H,23,24)/t7-/m1/s1.
What are the key properties of (3R)-4-(6-chloropyrazin-2-yl)-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylic acid?
(3R)-4-(6-chloropyrazin-2-yl)-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylic acid has a molecular weight of 367.72 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(6-chloropyrazin-2-yl)-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 89405053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).