(3R)-4-[3-chloro-4-methyl-5-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylic acid

C13H15ClF3N3O3 — CID 170428604

IUPAC(3R)-4-[3-chloro-4-methyl-5-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylic acid
SMILESCc1c(C(F)(F)F)cnc(N2CCN(C(=O)O)C[C@@H]2CO)c1Cl
InChIInChI=1S/C13H15ClF3N3O3/c1-7-9(13(15,16)17)4-18-11(10(7)14)20-3-2-19(12(22)23)5-8(20)6-21/h4,8,21H,2-3,5-6H2,1H3,(H,22,23)/t8-/m1/s1
InChIKeyCRTSCYOJJSAYAZ-MRVPVSSYSA-N
MW353.73 g/mol
LogP2.22
Rot. Bonds2

About (3R)-4-[3-chloro-4-methyl-5-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylic acid

(3R)-4-[3-chloro-4-methyl-5-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylic acid (PubChem CID 170428604) has the molecular formula C13H15ClF3N3O3 and a molecular weight of 353.73 g/mol. Its IUPAC name is (3R)-4-[3-chloro-4-methyl-5-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-4-[3-chloro-4-methyl-5-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylic acid
PubChem CID170428604
Molecular FormulaC13H15ClF3N3O3
Molecular Weight353.73 g/mol
Exact Mass353.08
IUPAC Name(3R)-4-[3-chloro-4-methyl-5-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylic acid
SMILESCc1c(C(F)(F)F)cnc(N2CCN(C(=O)O)C[C@@H]2CO)c1Cl
InChIInChI=1S/C13H15ClF3N3O3/c1-7-9(13(15,16)17)4-18-11(10(7)14)20-3-2-19(12(22)23)5-8(20)6-21/h4,8,21H,2-3,5-6H2,1H3,(H,22,23)/t8-/m1/s1
InChIKeyCRTSCYOJJSAYAZ-MRVPVSSYSA-N
XLogP2.22
TPSA76.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.73
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[3-chloro-4-methyl-5-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylic acid?
The IUPAC name of (3R)-4-[3-chloro-4-methyl-5-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylic acid (CID 170428604) is (3R)-4-[3-chloro-4-methyl-5-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylic acid.
What is the SMILES notation for (3R)-4-[3-chloro-4-methyl-5-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylic acid?
The canonical SMILES for (3R)-4-[3-chloro-4-methyl-5-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylic acid is Cc1c(C(F)(F)F)cnc(N2CCN(C(=O)O)C[C@@H]2CO)c1Cl.
What is the InChIKey of (3R)-4-[3-chloro-4-methyl-5-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylic acid?
The InChIKey is CRTSCYOJJSAYAZ-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H15ClF3N3O3/c1-7-9(13(15,16)17)4-18-11(10(7)14)20-3-2-19(12(22)23)5-8(20)6-21/h4,8,21H,2-3,5-6H2,1H3,(H,22,23)/t8-/m1/s1.
What are the key properties of (3R)-4-[3-chloro-4-methyl-5-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylic acid?
(3R)-4-[3-chloro-4-methyl-5-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylic acid has a molecular weight of 353.73 g/mol, XLogP of 2.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[3-chloro-4-methyl-5-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 170428604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).