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

C14H15F3IN3O4 — CID 170428678

IUPAC(3R)-3-(acetyloxymethyl)-4-[4-iodo-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid
SMILESCC(=O)OC[C@H]1CN(C(=O)O)CCN1c1cc(I)c(C(F)(F)F)cn1
InChIInChI=1S/C14H15F3IN3O4/c1-8(22)25-7-9-6-20(13(23)24)2-3-21(9)12-4-11(18)10(5-19-12)14(15,16)17/h4-5,9H,2-3,6-7H2,1H3,(H,23,24)/t9-/m1/s1
InChIKeyUZNAETQGFDWELW-SECBINFHSA-N
MW473.19 g/mol
LogP2.44
Rot. Bonds3

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

(3R)-3-(acetyloxymethyl)-4-[4-iodo-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid (PubChem CID 170428678) has the molecular formula C14H15F3IN3O4 and a molecular weight of 473.19 g/mol. Its IUPAC name is (3R)-3-(acetyloxymethyl)-4-[4-iodo-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-(acetyloxymethyl)-4-[4-iodo-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid
PubChem CID170428678
Molecular FormulaC14H15F3IN3O4
Molecular Weight473.19 g/mol
Exact Mass473.01
IUPAC Name(3R)-3-(acetyloxymethyl)-4-[4-iodo-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid
SMILESCC(=O)OC[C@H]1CN(C(=O)O)CCN1c1cc(I)c(C(F)(F)F)cn1
InChIInChI=1S/C14H15F3IN3O4/c1-8(22)25-7-9-6-20(13(23)24)2-3-21(9)12-4-11(18)10(5-19-12)14(15,16)17/h4-5,9H,2-3,6-7H2,1H3,(H,23,24)/t9-/m1/s1
InChIKeyUZNAETQGFDWELW-SECBINFHSA-N
XLogP2.44
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.19
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(acetyloxymethyl)-4-iodo-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid
CID 175475675
[(2R)-4-tert-butyl-1-[3-chloro-4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]methyl acetate
CID 175776853
(3S)-3-ethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 174238663
(3R)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-(sulfanylmethyl)piperazine-1-carboxylic acid
CID 175475658
(3S)-4-[3-chloro-5-(trifluoromethyl)pyrazin-2-yl]-3-(hydroxymethyl)piperazine-1-carboxylic acid
CID 170428547
4-[6-chloro-3-methoxycarbonyl-5-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylic acid
CID 175475661
2-[(2S)-4-benzyl-1-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-2-yl]ethyl acetate
CID 170428570
tert-butyl (3R)-4-[3-bromo-4-methyl-5-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylate
CID 171587811
[(2R)-1-[2-chloro-4-(trifluoromethyl)quinolin-6-yl]pyrrolidin-2-yl]methyl acetate
CID 142728154
1-[4-[(2-methylpropan-2-yl)oxy]-5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid
CID 67455453
(2R)-2-[2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyethyl]piperazine-1,4-dicarboxylic acid
CID 68985408
4-[6-(2-methoxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylic acid
CID 155272504

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(acetyloxymethyl)-4-[4-iodo-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid?
The IUPAC name of (3R)-3-(acetyloxymethyl)-4-[4-iodo-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid (CID 170428678) is (3R)-3-(acetyloxymethyl)-4-[4-iodo-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-(acetyloxymethyl)-4-[4-iodo-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid?
The canonical SMILES for (3R)-3-(acetyloxymethyl)-4-[4-iodo-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid is CC(=O)OC[C@H]1CN(C(=O)O)CCN1c1cc(I)c(C(F)(F)F)cn1.
What is the InChIKey of (3R)-3-(acetyloxymethyl)-4-[4-iodo-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid?
The InChIKey is UZNAETQGFDWELW-SECBINFHSA-N. The full InChI is InChI=1S/C14H15F3IN3O4/c1-8(22)25-7-9-6-20(13(23)24)2-3-21(9)12-4-11(18)10(5-19-12)14(15,16)17/h4-5,9H,2-3,6-7H2,1H3,(H,23,24)/t9-/m1/s1.
What are the key properties of (3R)-3-(acetyloxymethyl)-4-[4-iodo-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid?
(3R)-3-(acetyloxymethyl)-4-[4-iodo-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid has a molecular weight of 473.19 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(acetyloxymethyl)-4-[4-iodo-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 170428678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).