2-(4-fluoro-3-methylphenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]acetic acid

C18H26FN3O3 — CID 46987749

IUPAC2-(4-fluoro-3-methylphenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]acetic acid
SMILESCc1cc(C(C(=O)O)N2CCN(CC(=O)NC(C)C)CC2)ccc1F
InChIInChI=1S/C18H26FN3O3/c1-12(2)20-16(23)11-21-6-8-22(9-7-21)17(18(24)25)14-4-5-15(19)13(3)10-14/h4-5,10,12,17H,6-9,11H2,1-3H3,(H,20,23)(H,24,25)
InChIKeyBHRNPEVVDYFSRU-UHFFFAOYSA-N
MW351.42 g/mol
LogP1.40
Rot. Bonds6

About 2-(4-fluoro-3-methylphenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]acetic acid

2-(4-fluoro-3-methylphenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]acetic acid (PubChem CID 46987749) has the molecular formula C18H26FN3O3 and a molecular weight of 351.42 g/mol. Its IUPAC name is 2-(4-fluoro-3-methylphenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-(4-fluoro-3-methylphenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]acetic acid
PubChem CID46987749
Molecular FormulaC18H26FN3O3
Molecular Weight351.42 g/mol
Exact Mass351.20
IUPAC Name2-(4-fluoro-3-methylphenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]acetic acid
SMILESCc1cc(C(C(=O)O)N2CCN(CC(=O)NC(C)C)CC2)ccc1F
InChIInChI=1S/C18H26FN3O3/c1-12(2)20-16(23)11-21-6-8-22(9-7-21)17(18(24)25)14-4-5-15(19)13(3)10-14/h4-5,10,12,17H,6-9,11H2,1-3H3,(H,20,23)(H,24,25)
InChIKeyBHRNPEVVDYFSRU-UHFFFAOYSA-N
XLogP1.40
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-3-methylphenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-(4-fluoro-3-methylphenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]acetic acid (CID 46987749) is 2-(4-fluoro-3-methylphenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-(4-fluoro-3-methylphenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-(4-fluoro-3-methylphenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]acetic acid is Cc1cc(C(C(=O)O)N2CCN(CC(=O)NC(C)C)CC2)ccc1F.
What is the InChIKey of 2-(4-fluoro-3-methylphenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]acetic acid?
The InChIKey is BHRNPEVVDYFSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN3O3/c1-12(2)20-16(23)11-21-6-8-22(9-7-21)17(18(24)25)14-4-5-15(19)13(3)10-14/h4-5,10,12,17H,6-9,11H2,1-3H3,(H,20,23)(H,24,25).
What are the key properties of 2-(4-fluoro-3-methylphenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]acetic acid?
2-(4-fluoro-3-methylphenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]acetic acid has a molecular weight of 351.42 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-3-methylphenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 46987749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).