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

C23H29F2N3O4 — CID 168975048

IUPAC1-[6-(3,3-difluorobutyl)-3-[4-(2-methoxyethoxy)phenyl]pyrazin-2-yl]piperidine-4-carboxylic acid
SMILESCOCCOc1ccc(-c2ncc(CCC(C)(F)F)nc2N2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C23H29F2N3O4/c1-23(24,25)10-7-18-15-26-20(16-3-5-19(6-4-16)32-14-13-31-2)21(27-18)28-11-8-17(9-12-28)22(29)30/h3-6,15,17H,7-14H2,1-2H3,(H,29,30)
InChIKeyUVIRTKYOGDWKMG-UHFFFAOYSA-N
MW449.50 g/mol
LogP4.06
Rot. Bonds10

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

1-[6-(3,3-difluorobutyl)-3-[4-(2-methoxyethoxy)phenyl]pyrazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 168975048) has the molecular formula C23H29F2N3O4 and a molecular weight of 449.50 g/mol. Its IUPAC name is 1-[6-(3,3-difluorobutyl)-3-[4-(2-methoxyethoxy)phenyl]pyrazin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-(3,3-difluorobutyl)-3-[4-(2-methoxyethoxy)phenyl]pyrazin-2-yl]piperidine-4-carboxylic acid
PubChem CID168975048
Molecular FormulaC23H29F2N3O4
Molecular Weight449.50 g/mol
Exact Mass449.21
IUPAC Name1-[6-(3,3-difluorobutyl)-3-[4-(2-methoxyethoxy)phenyl]pyrazin-2-yl]piperidine-4-carboxylic acid
SMILESCOCCOc1ccc(-c2ncc(CCC(C)(F)F)nc2N2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C23H29F2N3O4/c1-23(24,25)10-7-18-15-26-20(16-3-5-19(6-4-16)32-14-13-31-2)21(27-18)28-11-8-17(9-12-28)22(29)30/h3-6,15,17H,7-14H2,1-2H3,(H,29,30)
InChIKeyUVIRTKYOGDWKMG-UHFFFAOYSA-N
XLogP4.06
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-[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-(trifluoromethyl)phenyl]-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid
CID 168974818
1-[6-(3-methoxypropyl)-3-(4-methylsulfonylphenyl)pyrazin-2-yl]piperidine-4-carboxylic acid
CID 168975090
1-[6-butyl-3-[3-fluoro-4-(2-methoxyethoxy)phenyl]pyrazin-2-yl]piperidine-4-carboxylic acid
CID 168974908
1-[3-imidazo[1,5-a]pyridin-6-yl-6-(3-methoxypropyl)pyrazin-2-yl]piperidine-4-carboxylic acid
CID 168974863
1-[3-(7-fluoro-1-benzofuran-5-yl)-6-(3-methoxypropyl)pyrazin-2-yl]piperidine-4-carboxylic acid
CID 168975113
1-[6-(3-methoxypropyl)-3-quinolin-4-ylpyrazin-2-yl]piperidine-4-carboxylic acid
CID 168974731
1-[4-(2-methoxyethoxy)benzoyl]piperidine-4-carboxylic acid
CID 54793764
1-[3-[4-chloro-3-(trifluoromethoxy)phenyl]-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carboxylic acid
CID 168975262
1-[6-(2-cyclopropylethyl)-3-(7-fluoro-1-benzofuran-5-yl)pyrazin-2-yl]piperidine-4-carboxylic acid
CID 168974748

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3,3-difluorobutyl)-3-[4-(2-methoxyethoxy)phenyl]pyrazin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[6-(3,3-difluorobutyl)-3-[4-(2-methoxyethoxy)phenyl]pyrazin-2-yl]piperidine-4-carboxylic acid (CID 168975048) is 1-[6-(3,3-difluorobutyl)-3-[4-(2-methoxyethoxy)phenyl]pyrazin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-(3,3-difluorobutyl)-3-[4-(2-methoxyethoxy)phenyl]pyrazin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-(3,3-difluorobutyl)-3-[4-(2-methoxyethoxy)phenyl]pyrazin-2-yl]piperidine-4-carboxylic acid is COCCOc1ccc(-c2ncc(CCC(C)(F)F)nc2N2CCC(C(=O)O)CC2)cc1.
What is the InChIKey of 1-[6-(3,3-difluorobutyl)-3-[4-(2-methoxyethoxy)phenyl]pyrazin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is UVIRTKYOGDWKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2N3O4/c1-23(24,25)10-7-18-15-26-20(16-3-5-19(6-4-16)32-14-13-31-2)21(27-18)28-11-8-17(9-12-28)22(29)30/h3-6,15,17H,7-14H2,1-2H3,(H,29,30).
What are the key properties of 1-[6-(3,3-difluorobutyl)-3-[4-(2-methoxyethoxy)phenyl]pyrazin-2-yl]piperidine-4-carboxylic acid?
1-[6-(3,3-difluorobutyl)-3-[4-(2-methoxyethoxy)phenyl]pyrazin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 449.50 g/mol, XLogP of 4.06, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3,3-difluorobutyl)-3-[4-(2-methoxyethoxy)phenyl]pyrazin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 168975048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).