4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]pyrazin-2-yl]benzoic acid

C23H30FN3O3 — CID 90017455

IUPAC4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]pyrazin-2-yl]benzoic acid
SMILESCCC(F)(CC)CN1CCC(COc2cnc(-c3ccc(C(=O)O)cc3)cn2)CC1
InChIInChI=1S/C23H30FN3O3/c1-3-23(24,4-2)16-27-11-9-17(10-12-27)15-30-21-14-25-20(13-26-21)18-5-7-19(8-6-18)22(28)29/h5-8,13-14,17H,3-4,9-12,15-16H2,1-2H3,(H,28,29)
InChIKeyIXVVNDQIUNYDSE-UHFFFAOYSA-N
MW415.51 g/mol
LogP4.46
Rot. Bonds9

About 4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]pyrazin-2-yl]benzoic acid

4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]pyrazin-2-yl]benzoic acid (PubChem CID 90017455) has the molecular formula C23H30FN3O3 and a molecular weight of 415.51 g/mol. Its IUPAC name is 4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]pyrazin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]pyrazin-2-yl]benzoic acid
PubChem CID90017455
Molecular FormulaC23H30FN3O3
Molecular Weight415.51 g/mol
Exact Mass415.23
IUPAC Name4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]pyrazin-2-yl]benzoic acid
SMILESCCC(F)(CC)CN1CCC(COc2cnc(-c3ccc(C(=O)O)cc3)cn2)CC1
InChIInChI=1S/C23H30FN3O3/c1-3-23(24,4-2)16-27-11-9-17(10-12-27)15-30-21-14-25-20(13-26-21)18-5-7-19(8-6-18)22(28)29/h5-8,13-14,17H,3-4,9-12,15-16H2,1-2H3,(H,28,29)
InChIKeyIXVVNDQIUNYDSE-UHFFFAOYSA-N
XLogP4.46
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]pyrazin-2-yl]benzoic acid?
The IUPAC name of 4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]pyrazin-2-yl]benzoic acid (CID 90017455) is 4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]pyrazin-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]pyrazin-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]pyrazin-2-yl]benzoic acid is CCC(F)(CC)CN1CCC(COc2cnc(-c3ccc(C(=O)O)cc3)cn2)CC1.
What is the InChIKey of 4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]pyrazin-2-yl]benzoic acid?
The InChIKey is IXVVNDQIUNYDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O3/c1-3-23(24,4-2)16-27-11-9-17(10-12-27)15-30-21-14-25-20(13-26-21)18-5-7-19(8-6-18)22(28)29/h5-8,13-14,17H,3-4,9-12,15-16H2,1-2H3,(H,28,29).
What are the key properties of 4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]pyrazin-2-yl]benzoic acid?
4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]pyrazin-2-yl]benzoic acid has a molecular weight of 415.51 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]pyrazin-2-yl]benzoic acid is sourced from PubChem (CID 90017455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).