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

C21H25F2N3O2 — CID 121446810

IUPAC2-[1-[4-(6-butylpyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid
SMILESCCCCc1cncc(-c2cc(F)c(N3CCC(CC(=O)O)CC3)c(F)c2)n1
InChIInChI=1S/C21H25F2N3O2/c1-2-3-4-16-12-24-13-19(25-16)15-10-17(22)21(18(23)11-15)26-7-5-14(6-8-26)9-20(27)28/h10-14H,2-9H2,1H3,(H,27,28)
InChIKeyOQWFLTBCJMELOQ-UHFFFAOYSA-N
MW389.45 g/mol
LogP4.46
Rot. Bonds7

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

2-[1-[4-(6-butylpyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid (PubChem CID 121446810) has the molecular formula C21H25F2N3O2 and a molecular weight of 389.45 g/mol. Its IUPAC name is 2-[1-[4-(6-butylpyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-(6-butylpyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid
PubChem CID121446810
Molecular FormulaC21H25F2N3O2
Molecular Weight389.45 g/mol
Exact Mass389.19
IUPAC Name2-[1-[4-(6-butylpyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid
SMILESCCCCc1cncc(-c2cc(F)c(N3CCC(CC(=O)O)CC3)c(F)c2)n1
InChIInChI=1S/C21H25F2N3O2/c1-2-3-4-16-12-24-13-19(25-16)15-10-17(22)21(18(23)11-15)26-7-5-14(6-8-26)9-20(27)28/h10-14H,2-9H2,1H3,(H,27,28)
InChIKeyOQWFLTBCJMELOQ-UHFFFAOYSA-N
XLogP4.46
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(6-butylpyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[4-(6-butylpyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid (CID 121446810) is 2-[1-[4-(6-butylpyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-(6-butylpyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[4-(6-butylpyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid is CCCCc1cncc(-c2cc(F)c(N3CCC(CC(=O)O)CC3)c(F)c2)n1.
What is the InChIKey of 2-[1-[4-(6-butylpyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid?
The InChIKey is OQWFLTBCJMELOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N3O2/c1-2-3-4-16-12-24-13-19(25-16)15-10-17(22)21(18(23)11-15)26-7-5-14(6-8-26)9-20(27)28/h10-14H,2-9H2,1H3,(H,27,28).
What are the key properties of 2-[1-[4-(6-butylpyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid?
2-[1-[4-(6-butylpyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid has a molecular weight of 389.45 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(6-butylpyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 121446810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).