(3R)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-(sulfanylmethyl)piperazine-1-carboxylic acid

C12H13F4N3O2S — CID 175475658

IUPAC(3R)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-(sulfanylmethyl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2ncc(C(F)(F)F)cc2F)[C@@H](CS)C1
InChIInChI=1S/C12H13F4N3O2S/c13-9-3-7(12(14,15)16)4-17-10(9)19-2-1-18(11(20)21)5-8(19)6-22/h3-4,8,22H,1-2,5-6H2,(H,20,21)/t8-/m1/s1
InChIKeyHOBIGYZAERVFHJ-MRVPVSSYSA-N
MW339.31 g/mol
LogP2.34
Rot. Bonds2

About (3R)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-(sulfanylmethyl)piperazine-1-carboxylic acid

(3R)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-(sulfanylmethyl)piperazine-1-carboxylic acid (PubChem CID 175475658) has the molecular formula C12H13F4N3O2S and a molecular weight of 339.31 g/mol. Its IUPAC name is (3R)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-(sulfanylmethyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-(sulfanylmethyl)piperazine-1-carboxylic acid
PubChem CID175475658
Molecular FormulaC12H13F4N3O2S
Molecular Weight339.31 g/mol
Exact Mass339.07
IUPAC Name(3R)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-(sulfanylmethyl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2ncc(C(F)(F)F)cc2F)[C@@H](CS)C1
InChIInChI=1S/C12H13F4N3O2S/c13-9-3-7(12(14,15)16)4-17-10(9)19-2-1-18(11(20)21)5-8(19)6-22/h3-4,8,22H,1-2,5-6H2,(H,20,21)/t8-/m1/s1
InChIKeyHOBIGYZAERVFHJ-MRVPVSSYSA-N
XLogP2.34
TPSA56.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-ethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 174238663
1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylic acid
CID 170716685
(3S)-4-[3-chloro-5-(trifluoromethyl)pyrazin-2-yl]-3-(hydroxymethyl)piperazine-1-carboxylic acid
CID 170428547
tert-butyl (2R,5R)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate
CID 164854860
2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]acetic acid
CID 61370313
[1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 165431893
3-fluoro-2-piperidin-1-yl-5-(trifluoromethyl)pyridine
CID 59514574
(11R)-6-(trifluoromethyl)-9-oxa-1,4,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylic acid
CID 170428563
(3S)-3-[2-oxo-6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-3-yl]pyrrolidine-1-carboxylic acid
CID 146451001
2-[(5S)-5-[(2S)-butan-2-yl]-3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidin-1-yl]acetic acid
CID 140625313
4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 171778967
[1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl] carbamate
CID 175142260

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-(sulfanylmethyl)piperazine-1-carboxylic acid?
The IUPAC name of (3R)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-(sulfanylmethyl)piperazine-1-carboxylic acid (CID 175475658) is (3R)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-(sulfanylmethyl)piperazine-1-carboxylic acid.
What is the SMILES notation for (3R)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-(sulfanylmethyl)piperazine-1-carboxylic acid?
The canonical SMILES for (3R)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-(sulfanylmethyl)piperazine-1-carboxylic acid is O=C(O)N1CCN(c2ncc(C(F)(F)F)cc2F)[C@@H](CS)C1.
What is the InChIKey of (3R)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-(sulfanylmethyl)piperazine-1-carboxylic acid?
The InChIKey is HOBIGYZAERVFHJ-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H13F4N3O2S/c13-9-3-7(12(14,15)16)4-17-10(9)19-2-1-18(11(20)21)5-8(19)6-22/h3-4,8,22H,1-2,5-6H2,(H,20,21)/t8-/m1/s1.
What are the key properties of (3R)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-(sulfanylmethyl)piperazine-1-carboxylic acid?
(3R)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-(sulfanylmethyl)piperazine-1-carboxylic acid has a molecular weight of 339.31 g/mol, XLogP of 2.34, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-(sulfanylmethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 175475658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).