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

C23H30FN3O4 — CID 168974908

IUPAC1-[6-butyl-3-[3-fluoro-4-(2-methoxyethoxy)phenyl]pyrazin-2-yl]piperidine-4-carboxylic acid
SMILESCCCCc1cnc(-c2ccc(OCCOC)c(F)c2)c(N2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C23H30FN3O4/c1-3-4-5-18-15-25-21(17-6-7-20(19(24)14-17)31-13-12-30-2)22(26-18)27-10-8-16(9-11-27)23(28)29/h6-7,14-16H,3-5,8-13H2,1-2H3,(H,28,29)
InChIKeyNFXJLHIXJZFAMX-UHFFFAOYSA-N
MW431.51 g/mol
LogP3.95
Rot. Bonds10

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

1-[6-butyl-3-[3-fluoro-4-(2-methoxyethoxy)phenyl]pyrazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 168974908) has the molecular formula C23H30FN3O4 and a molecular weight of 431.51 g/mol. Its IUPAC name is 1-[6-butyl-3-[3-fluoro-4-(2-methoxyethoxy)phenyl]pyrazin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-butyl-3-[3-fluoro-4-(2-methoxyethoxy)phenyl]pyrazin-2-yl]piperidine-4-carboxylic acid
PubChem CID168974908
Molecular FormulaC23H30FN3O4
Molecular Weight431.51 g/mol
Exact Mass431.22
IUPAC Name1-[6-butyl-3-[3-fluoro-4-(2-methoxyethoxy)phenyl]pyrazin-2-yl]piperidine-4-carboxylic acid
SMILESCCCCc1cnc(-c2ccc(OCCOC)c(F)c2)c(N2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C23H30FN3O4/c1-3-4-5-18-15-25-21(17-6-7-20(19(24)14-17)31-13-12-30-2)22(26-18)27-10-8-16(9-11-27)23(28)29/h6-7,14-16H,3-5,8-13H2,1-2H3,(H,28,29)
InChIKeyNFXJLHIXJZFAMX-UHFFFAOYSA-N
XLogP3.95
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 53.95
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-[6-butyl-3-(7-fluoro-1-benzofuran-5-yl)pyrazin-2-yl]piperidine-4-carboxylic acid
CID 168974837
1-[3-(7-fluoro-1-benzofuran-5-yl)-6-(3-methoxypropyl)pyrazin-2-yl]piperidine-4-carboxylic acid
CID 168975113
1-[3-(7-fluoro-1-benzofuran-5-yl)-6-pentylpyrazin-2-yl]piperidine-4-carboxylic acid
CID 168974868
1-[3-[5-fluoro-6-(2-methoxyethoxy)-3-pyridinyl]-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid
CID 168974751
1-[6-(3-methoxypropyl)-3-(4-methylsulfonylphenyl)pyrazin-2-yl]piperidine-4-carboxylic acid
CID 168975090
1-[6-(3,3-difluorobutyl)-3-[4-(2-methoxyethoxy)phenyl]pyrazin-2-yl]piperidine-4-carboxylic acid
CID 168975048
1-[3-imidazo[1,5-a]pyridin-6-yl-6-(3-methoxypropyl)pyrazin-2-yl]piperidine-4-carboxylic acid
CID 168974863
methyl 1-[6-butyl-3-(1H-indol-5-yl)pyrazin-2-yl]piperidine-4-carboxylate
CID 168975072
(2S,4S)-1-[3-(7-fluoro-1-benzofuran-5-yl)-6-(3-methoxypropyl)pyrazin-2-yl]-2-methylpiperidine-4-carboxylic acid
CID 168974798
1-[6-(3-methoxypropyl)-3-quinolin-4-ylpyrazin-2-yl]piperidine-4-carboxylic acid
CID 168974731
2-fluoro-4-[3-(3-fluoro-4-methoxyphenyl)-6-(3-methoxypropyl)pyrazin-2-yl]benzoic acid
CID 138532417
5-butyl-2-(4-methoxyphenyl)-3-(4-methylsulfonylpiperidin-1-yl)pyrazine
CID 168974943

Frequently Asked Questions

What is the IUPAC name of 1-[6-butyl-3-[3-fluoro-4-(2-methoxyethoxy)phenyl]pyrazin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[6-butyl-3-[3-fluoro-4-(2-methoxyethoxy)phenyl]pyrazin-2-yl]piperidine-4-carboxylic acid (CID 168974908) is 1-[6-butyl-3-[3-fluoro-4-(2-methoxyethoxy)phenyl]pyrazin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-butyl-3-[3-fluoro-4-(2-methoxyethoxy)phenyl]pyrazin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-butyl-3-[3-fluoro-4-(2-methoxyethoxy)phenyl]pyrazin-2-yl]piperidine-4-carboxylic acid is CCCCc1cnc(-c2ccc(OCCOC)c(F)c2)c(N2CCC(C(=O)O)CC2)n1.
What is the InChIKey of 1-[6-butyl-3-[3-fluoro-4-(2-methoxyethoxy)phenyl]pyrazin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is NFXJLHIXJZFAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O4/c1-3-4-5-18-15-25-21(17-6-7-20(19(24)14-17)31-13-12-30-2)22(26-18)27-10-8-16(9-11-27)23(28)29/h6-7,14-16H,3-5,8-13H2,1-2H3,(H,28,29).
What are the key properties of 1-[6-butyl-3-[3-fluoro-4-(2-methoxyethoxy)phenyl]pyrazin-2-yl]piperidine-4-carboxylic acid?
1-[6-butyl-3-[3-fluoro-4-(2-methoxyethoxy)phenyl]pyrazin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 431.51 g/mol, XLogP of 3.95, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-butyl-3-[3-fluoro-4-(2-methoxyethoxy)phenyl]pyrazin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 168974908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).