2-[1-[4-(6-butoxypyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid

C21H25F2N3O3 — CID 121447136

IUPAC2-[1-[4-(6-butoxypyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid
SMILESCCCCOc1cncc(-c2cc(F)c(N3CCC(CC(=O)O)CC3)c(F)c2)n1
InChIInChI=1S/C21H25F2N3O3/c1-2-3-8-29-19-13-24-12-18(25-19)15-10-16(22)21(17(23)11-15)26-6-4-14(5-7-26)9-20(27)28/h10-14H,2-9H2,1H3,(H,27,28)
InChIKeyBEVPYECVMZCGKA-UHFFFAOYSA-N
MW405.45 g/mol
LogP4.29
Rot. Bonds8

About 2-[1-[4-(6-butoxypyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid

2-[1-[4-(6-butoxypyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid (PubChem CID 121447136) has the molecular formula C21H25F2N3O3 and a molecular weight of 405.45 g/mol. Its IUPAC name is 2-[1-[4-(6-butoxypyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-(6-butoxypyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid
PubChem CID121447136
Molecular FormulaC21H25F2N3O3
Molecular Weight405.45 g/mol
Exact Mass405.19
IUPAC Name2-[1-[4-(6-butoxypyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid
SMILESCCCCOc1cncc(-c2cc(F)c(N3CCC(CC(=O)O)CC3)c(F)c2)n1
InChIInChI=1S/C21H25F2N3O3/c1-2-3-8-29-19-13-24-12-18(25-19)15-10-16(22)21(17(23)11-15)26-6-4-14(5-7-26)9-20(27)28/h10-14H,2-9H2,1H3,(H,27,28)
InChIKeyBEVPYECVMZCGKA-UHFFFAOYSA-N
XLogP4.29
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(6-butoxypyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[4-(6-butoxypyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid (CID 121447136) is 2-[1-[4-(6-butoxypyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-(6-butoxypyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[4-(6-butoxypyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid is CCCCOc1cncc(-c2cc(F)c(N3CCC(CC(=O)O)CC3)c(F)c2)n1.
What is the InChIKey of 2-[1-[4-(6-butoxypyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid?
The InChIKey is BEVPYECVMZCGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N3O3/c1-2-3-8-29-19-13-24-12-18(25-19)15-10-16(22)21(17(23)11-15)26-6-4-14(5-7-26)9-20(27)28/h10-14H,2-9H2,1H3,(H,27,28).
What are the key properties of 2-[1-[4-(6-butoxypyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid?
2-[1-[4-(6-butoxypyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid has a molecular weight of 405.45 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(6-butoxypyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 121447136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).