1-[3-[4-chloro-3-(trifluoromethoxy)phenyl]-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carboxylic acid

C20H18ClF6N3O4 — CID 168975262

IUPAC1-[3-[4-chloro-3-(trifluoromethoxy)phenyl]-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2nc(COCC(F)(F)F)cnc2-c2ccc(Cl)c(OC(F)(F)F)c2)CC1
InChIInChI=1S/C20H18ClF6N3O4/c21-14-2-1-12(7-15(14)34-20(25,26)27)16-17(30-5-3-11(4-6-30)18(31)32)29-13(8-28-16)9-33-10-19(22,23)24/h1-2,7-8,11H,3-6,9-10H2,(H,31,32)
InChIKeyWGYDFURGFOKFOE-UHFFFAOYSA-N
MW513.82 g/mol
LogP5.08
Rot. Bonds7

About 1-[3-[4-chloro-3-(trifluoromethoxy)phenyl]-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carboxylic acid

1-[3-[4-chloro-3-(trifluoromethoxy)phenyl]-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 168975262) has the molecular formula C20H18ClF6N3O4 and a molecular weight of 513.82 g/mol. Its IUPAC name is 1-[3-[4-chloro-3-(trifluoromethoxy)phenyl]-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[4-chloro-3-(trifluoromethoxy)phenyl]-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carboxylic acid
PubChem CID168975262
Molecular FormulaC20H18ClF6N3O4
Molecular Weight513.82 g/mol
Exact Mass513.09
IUPAC Name1-[3-[4-chloro-3-(trifluoromethoxy)phenyl]-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2nc(COCC(F)(F)F)cnc2-c2ccc(Cl)c(OC(F)(F)F)c2)CC1
InChIInChI=1S/C20H18ClF6N3O4/c21-14-2-1-12(7-15(14)34-20(25,26)27)16-17(30-5-3-11(4-6-30)18(31)32)29-13(8-28-16)9-33-10-19(22,23)24/h1-2,7-8,11H,3-6,9-10H2,(H,31,32)
InChIKeyWGYDFURGFOKFOE-UHFFFAOYSA-N
XLogP5.08
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.82
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[4-(trifluoromethoxy)phenyl]-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid
CID 168974937
1-[3-[4-(trifluoromethyl)phenyl]-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid
CID 168974818
1-[3-(7-fluoro-1-benzofuran-5-yl)-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]-N-methylsulfanylpiperidine-4-carboxamide
CID 168974794
ethane;1-[3-(7-fluoro-1-benzofuran-5-yl)-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]-N-methylsulfanylpiperidine-4-carboxamide
CID 168975125
1-[3-[4-(cyclopropylmethoxy)phenyl]-6-(5,5,5-trifluoropentyl)pyrazin-2-yl]piperidine-4-carboxylic acid
CID 168974829
1-[6-butyl-3-[3-fluoro-4-(2-methoxyethoxy)phenyl]pyrazin-2-yl]piperidine-4-carboxylic acid
CID 168974908
1-[6-(3,3-difluorobutyl)-3-[4-(2-methoxyethoxy)phenyl]pyrazin-2-yl]piperidine-4-carboxylic acid
CID 168975048
1-[3-[5-fluoro-6-(2-methoxyethoxy)-3-pyridinyl]-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid
CID 168974751
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[2-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
CID 24525425
1-[6-(2-cyclopropylethyl)-3-(7-fluoro-1-benzofuran-5-yl)pyrazin-2-yl]piperidine-4-carboxylic acid
CID 168974748
1-[6-(3-methoxypropyl)-3-(4-methylsulfonylphenyl)pyrazin-2-yl]piperidine-4-carboxylic acid
CID 168975090
1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid
CID 15950162

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-chloro-3-(trifluoromethoxy)phenyl]-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-[4-chloro-3-(trifluoromethoxy)phenyl]-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carboxylic acid (CID 168975262) is 1-[3-[4-chloro-3-(trifluoromethoxy)phenyl]-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-[4-chloro-3-(trifluoromethoxy)phenyl]-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-[4-chloro-3-(trifluoromethoxy)phenyl]-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carboxylic acid is O=C(O)C1CCN(c2nc(COCC(F)(F)F)cnc2-c2ccc(Cl)c(OC(F)(F)F)c2)CC1.
What is the InChIKey of 1-[3-[4-chloro-3-(trifluoromethoxy)phenyl]-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is WGYDFURGFOKFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF6N3O4/c21-14-2-1-12(7-15(14)34-20(25,26)27)16-17(30-5-3-11(4-6-30)18(31)32)29-13(8-28-16)9-33-10-19(22,23)24/h1-2,7-8,11H,3-6,9-10H2,(H,31,32).
What are the key properties of 1-[3-[4-chloro-3-(trifluoromethoxy)phenyl]-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carboxylic acid?
1-[3-[4-chloro-3-(trifluoromethoxy)phenyl]-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 513.82 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-chloro-3-(trifluoromethoxy)phenyl]-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 168975262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).