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

C20H19F6N3O2 — CID 168974818

IUPAC1-[3-[4-(trifluoromethyl)phenyl]-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2nc(CCC(F)(F)F)cnc2-c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C20H19F6N3O2/c21-19(22,23)8-5-15-11-27-16(12-1-3-14(4-2-12)20(24,25)26)17(28-15)29-9-6-13(7-10-29)18(30)31/h1-4,11,13H,5-10H2,(H,30,31)
InChIKeyUWLJUJACLDQENB-UHFFFAOYSA-N
MW447.38 g/mol
LogP4.96
Rot. Bonds5

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

1-[3-[4-(trifluoromethyl)phenyl]-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 168974818) has the molecular formula C20H19F6N3O2 and a molecular weight of 447.38 g/mol. Its IUPAC name is 1-[3-[4-(trifluoromethyl)phenyl]-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[4-(trifluoromethyl)phenyl]-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid
PubChem CID168974818
Molecular FormulaC20H19F6N3O2
Molecular Weight447.38 g/mol
Exact Mass447.14
IUPAC Name1-[3-[4-(trifluoromethyl)phenyl]-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2nc(CCC(F)(F)F)cnc2-c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C20H19F6N3O2/c21-19(22,23)8-5-15-11-27-16(12-1-3-14(4-2-12)20(24,25)26)17(28-15)29-9-6-13(7-10-29)18(30)31/h1-4,11,13H,5-10H2,(H,30,31)
InChIKeyUWLJUJACLDQENB-UHFFFAOYSA-N
XLogP4.96
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.38
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-(cyclopropylmethoxy)phenyl]-6-(5,5,5-trifluoropentyl)pyrazin-2-yl]piperidine-4-carboxylic acid
CID 168974829
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-[4-chloro-3-(trifluoromethoxy)phenyl]-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carboxylic acid
CID 168975262
1-[6-(3-methoxypropyl)-3-(4-methylsulfonylphenyl)pyrazin-2-yl]piperidine-4-carboxylic acid
CID 168975090
1-[6-(2-cyclopropylethyl)-3-(7-fluoro-1-benzofuran-5-yl)pyrazin-2-yl]piperidine-4-carboxylic acid
CID 168974748
1-[6-butyl-3-[3-fluoro-4-(2-methoxyethoxy)phenyl]pyrazin-2-yl]piperidine-4-carboxylic acid
CID 168974908
1-[6-butyl-3-(7-fluoro-1-benzofuran-5-yl)pyrazin-2-yl]piperidine-4-carboxylic acid
CID 168974837
1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylic acid
CID 170716685
1-[3-(7-fluoro-1-benzofuran-5-yl)-6-pentylpyrazin-2-yl]piperidine-4-carboxylic acid
CID 168974868
1-[3-imidazo[1,5-a]pyridin-6-yl-6-(3-methoxypropyl)pyrazin-2-yl]piperidine-4-carboxylic acid
CID 168974863

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(trifluoromethyl)phenyl]-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-[4-(trifluoromethyl)phenyl]-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid (CID 168974818) is 1-[3-[4-(trifluoromethyl)phenyl]-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-[4-(trifluoromethyl)phenyl]-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-[4-(trifluoromethyl)phenyl]-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid is O=C(O)C1CCN(c2nc(CCC(F)(F)F)cnc2-c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 1-[3-[4-(trifluoromethyl)phenyl]-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is UWLJUJACLDQENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F6N3O2/c21-19(22,23)8-5-15-11-27-16(12-1-3-14(4-2-12)20(24,25)26)17(28-15)29-9-6-13(7-10-29)18(30)31/h1-4,11,13H,5-10H2,(H,30,31).
What are the key properties of 1-[3-[4-(trifluoromethyl)phenyl]-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid?
1-[3-[4-(trifluoromethyl)phenyl]-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 447.38 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(trifluoromethyl)phenyl]-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 168974818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).