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

C15H17BrF3N3O4 — CID 170428593

IUPAC(3R)-3-(acetyloxymethyl)-4-[3-bromo-4-methyl-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid
SMILESCC(=O)OC[C@H]1CN(C(=O)O)CCN1c1ncc(C(F)(F)F)c(C)c1Br
InChIInChI=1S/C15H17BrF3N3O4/c1-8-11(15(17,18)19)5-20-13(12(8)16)22-4-3-21(14(24)25)6-10(22)7-26-9(2)23/h5,10H,3-4,6-7H2,1-2H3,(H,24,25)/t10-/m1/s1
InChIKeyKHGMPWQBVVAKEE-SNVBAGLBSA-N
MW440.22 g/mol
LogP2.90
Rot. Bonds3

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

(3R)-3-(acetyloxymethyl)-4-[3-bromo-4-methyl-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid (PubChem CID 170428593) has the molecular formula C15H17BrF3N3O4 and a molecular weight of 440.22 g/mol. Its IUPAC name is (3R)-3-(acetyloxymethyl)-4-[3-bromo-4-methyl-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-(acetyloxymethyl)-4-[3-bromo-4-methyl-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid
PubChem CID170428593
Molecular FormulaC15H17BrF3N3O4
Molecular Weight440.22 g/mol
Exact Mass439.04
IUPAC Name(3R)-3-(acetyloxymethyl)-4-[3-bromo-4-methyl-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid
SMILESCC(=O)OC[C@H]1CN(C(=O)O)CCN1c1ncc(C(F)(F)F)c(C)c1Br
InChIInChI=1S/C15H17BrF3N3O4/c1-8-11(15(17,18)19)5-20-13(12(8)16)22-4-3-21(14(24)25)6-10(22)7-26-9(2)23/h5,10H,3-4,6-7H2,1-2H3,(H,24,25)/t10-/m1/s1
InChIKeyKHGMPWQBVVAKEE-SNVBAGLBSA-N
XLogP2.90
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.22
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(acetyloxymethyl)-4-[3-bromo-4-methyl-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid?
The IUPAC name of (3R)-3-(acetyloxymethyl)-4-[3-bromo-4-methyl-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid (CID 170428593) is (3R)-3-(acetyloxymethyl)-4-[3-bromo-4-methyl-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-(acetyloxymethyl)-4-[3-bromo-4-methyl-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid?
The canonical SMILES for (3R)-3-(acetyloxymethyl)-4-[3-bromo-4-methyl-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)c1Br.
What is the InChIKey of (3R)-3-(acetyloxymethyl)-4-[3-bromo-4-methyl-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid?
The InChIKey is KHGMPWQBVVAKEE-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H17BrF3N3O4/c1-8-11(15(17,18)19)5-20-13(12(8)16)22-4-3-21(14(24)25)6-10(22)7-26-9(2)23/h5,10H,3-4,6-7H2,1-2H3,(H,24,25)/t10-/m1/s1.
What are the key properties of (3R)-3-(acetyloxymethyl)-4-[3-bromo-4-methyl-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid?
(3R)-3-(acetyloxymethyl)-4-[3-bromo-4-methyl-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid has a molecular weight of 440.22 g/mol, XLogP of 2.90, 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-[3-bromo-4-methyl-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 170428593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).