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

C15H14ClF3N4O4 — CID 170428685

IUPAC(3R)-3-(acetyloxymethyl)-4-[3-chloro-4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid
SMILESCC(=O)OC[C@H]1CN(C(=O)O)CCN1c1ncc(C(F)(F)F)c(C#N)c1Cl
InChIInChI=1S/C15H14ClF3N4O4/c1-8(24)27-7-9-6-22(14(25)26)2-3-23(9)13-12(16)10(4-20)11(5-21-13)15(17,18)19/h5,9H,2-3,6-7H2,1H3,(H,25,26)/t9-/m1/s1
InChIKeyCMYCIOMADAYMAM-SECBINFHSA-N
MW406.75 g/mol
LogP2.36
Rot. Bonds3

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

(3R)-3-(acetyloxymethyl)-4-[3-chloro-4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid (PubChem CID 170428685) has the molecular formula C15H14ClF3N4O4 and a molecular weight of 406.75 g/mol. Its IUPAC name is (3R)-3-(acetyloxymethyl)-4-[3-chloro-4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-(acetyloxymethyl)-4-[3-chloro-4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid
PubChem CID170428685
Molecular FormulaC15H14ClF3N4O4
Molecular Weight406.75 g/mol
Exact Mass406.07
IUPAC Name(3R)-3-(acetyloxymethyl)-4-[3-chloro-4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid
SMILESCC(=O)OC[C@H]1CN(C(=O)O)CCN1c1ncc(C(F)(F)F)c(C#N)c1Cl
InChIInChI=1S/C15H14ClF3N4O4/c1-8(24)27-7-9-6-22(14(25)26)2-3-23(9)13-12(16)10(4-20)11(5-21-13)15(17,18)19/h5,9H,2-3,6-7H2,1H3,(H,25,26)/t9-/m1/s1
InChIKeyCMYCIOMADAYMAM-SECBINFHSA-N
XLogP2.36
TPSA106.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.75
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(acetyloxymethyl)-4-[3-chloro-4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid?
The IUPAC name of (3R)-3-(acetyloxymethyl)-4-[3-chloro-4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid (CID 170428685) is (3R)-3-(acetyloxymethyl)-4-[3-chloro-4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-(acetyloxymethyl)-4-[3-chloro-4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid?
The canonical SMILES for (3R)-3-(acetyloxymethyl)-4-[3-chloro-4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid is CC(=O)OC[C@H]1CN(C(=O)O)CCN1c1ncc(C(F)(F)F)c(C#N)c1Cl.
What is the InChIKey of (3R)-3-(acetyloxymethyl)-4-[3-chloro-4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid?
The InChIKey is CMYCIOMADAYMAM-SECBINFHSA-N. The full InChI is InChI=1S/C15H14ClF3N4O4/c1-8(24)27-7-9-6-22(14(25)26)2-3-23(9)13-12(16)10(4-20)11(5-21-13)15(17,18)19/h5,9H,2-3,6-7H2,1H3,(H,25,26)/t9-/m1/s1.
What are the key properties of (3R)-3-(acetyloxymethyl)-4-[3-chloro-4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid?
(3R)-3-(acetyloxymethyl)-4-[3-chloro-4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid has a molecular weight of 406.75 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(acetyloxymethyl)-4-[3-chloro-4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 170428685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).