(2S)-4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid

C12H13ClF3N3O2 — CID 21109181

IUPAC(2S)-4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid
SMILESC[C@H]1CN(c2ccc(C(F)(F)F)c(Cl)n2)CCN1C(=O)O
InChIInChI=1S/C12H13ClF3N3O2/c1-7-6-18(4-5-19(7)11(20)21)9-3-2-8(10(13)17-9)12(14,15)16/h2-3,7H,4-6H2,1H3,(H,20,21)/t7-/m0/s1
InChIKeyUBAMBUNPHCKRFJ-ZETCQYMHSA-N
MW323.70 g/mol
LogP2.94
Rot. Bonds1

About (2S)-4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid

(2S)-4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid (PubChem CID 21109181) has the molecular formula C12H13ClF3N3O2 and a molecular weight of 323.70 g/mol. Its IUPAC name is (2S)-4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid
PubChem CID21109181
Molecular FormulaC12H13ClF3N3O2
Molecular Weight323.70 g/mol
Exact Mass323.06
IUPAC Name(2S)-4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid
SMILESC[C@H]1CN(c2ccc(C(F)(F)F)c(Cl)n2)CCN1C(=O)O
InChIInChI=1S/C12H13ClF3N3O2/c1-7-6-18(4-5-19(7)11(20)21)9-3-2-8(10(13)17-9)12(14,15)16/h2-3,7H,4-6H2,1H3,(H,20,21)/t7-/m0/s1
InChIKeyUBAMBUNPHCKRFJ-ZETCQYMHSA-N
XLogP2.94
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.70
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid?
The IUPAC name of (2S)-4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid (CID 21109181) is (2S)-4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for (2S)-4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid?
The canonical SMILES for (2S)-4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid is C[C@H]1CN(c2ccc(C(F)(F)F)c(Cl)n2)CCN1C(=O)O.
What is the InChIKey of (2S)-4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid?
The InChIKey is UBAMBUNPHCKRFJ-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H13ClF3N3O2/c1-7-6-18(4-5-19(7)11(20)21)9-3-2-8(10(13)17-9)12(14,15)16/h2-3,7H,4-6H2,1H3,(H,20,21)/t7-/m0/s1.
What are the key properties of (2S)-4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid?
(2S)-4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid has a molecular weight of 323.70 g/mol, XLogP of 2.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 21109181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).