1-[3-(4-chloro-3-methoxyphenyl)-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid

C20H21ClF3N3O3 — CID 168974881

IUPAC1-[3-(4-chloro-3-methoxyphenyl)-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid
SMILESCOc1cc(-c2ncc(CCC(F)(F)F)nc2N2CCC(C(=O)O)CC2)ccc1Cl
InChIInChI=1S/C20H21ClF3N3O3/c1-30-16-10-13(2-3-15(16)21)17-18(27-8-5-12(6-9-27)19(28)29)26-14(11-25-17)4-7-20(22,23)24/h2-3,10-12H,4-9H2,1H3,(H,28,29)
InChIKeyBGZCOEBTKFYGGF-UHFFFAOYSA-N
MW443.85 g/mol
LogP4.60
Rot. Bonds6

About 1-[3-(4-chloro-3-methoxyphenyl)-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid

1-[3-(4-chloro-3-methoxyphenyl)-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 168974881) has the molecular formula C20H21ClF3N3O3 and a molecular weight of 443.85 g/mol. Its IUPAC name is 1-[3-(4-chloro-3-methoxyphenyl)-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(4-chloro-3-methoxyphenyl)-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid
PubChem CID168974881
Molecular FormulaC20H21ClF3N3O3
Molecular Weight443.85 g/mol
Exact Mass443.12
IUPAC Name1-[3-(4-chloro-3-methoxyphenyl)-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid
SMILESCOc1cc(-c2ncc(CCC(F)(F)F)nc2N2CCC(C(=O)O)CC2)ccc1Cl
InChIInChI=1S/C20H21ClF3N3O3/c1-30-16-10-13(2-3-15(16)21)17-18(27-8-5-12(6-9-27)19(28)29)26-14(11-25-17)4-7-20(22,23)24/h2-3,10-12H,4-9H2,1H3,(H,28,29)
InChIKeyBGZCOEBTKFYGGF-UHFFFAOYSA-N
XLogP4.60
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.85
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chloro-3-methoxyphenyl)-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-(4-chloro-3-methoxyphenyl)-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid (CID 168974881) is 1-[3-(4-chloro-3-methoxyphenyl)-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-(4-chloro-3-methoxyphenyl)-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-(4-chloro-3-methoxyphenyl)-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid is COc1cc(-c2ncc(CCC(F)(F)F)nc2N2CCC(C(=O)O)CC2)ccc1Cl.
What is the InChIKey of 1-[3-(4-chloro-3-methoxyphenyl)-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is BGZCOEBTKFYGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3N3O3/c1-30-16-10-13(2-3-15(16)21)17-18(27-8-5-12(6-9-27)19(28)29)26-14(11-25-17)4-7-20(22,23)24/h2-3,10-12H,4-9H2,1H3,(H,28,29).
What are the key properties of 1-[3-(4-chloro-3-methoxyphenyl)-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid?
1-[3-(4-chloro-3-methoxyphenyl)-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 443.85 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chloro-3-methoxyphenyl)-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 168974881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).