2-(4-chloro-3-fluorophenyl)-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid

C18H19ClFN3O2 — CID 72916748

IUPAC2-(4-chloro-3-fluorophenyl)-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid
SMILESO=C(O)C(c1ccc(Cl)c(F)c1)N1CCN(Cc2ccccn2)CC1
InChIInChI=1S/C18H19ClFN3O2/c19-15-5-4-13(11-16(15)20)17(18(24)25)23-9-7-22(8-10-23)12-14-3-1-2-6-21-14/h1-6,11,17H,7-10,12H2,(H,24,25)
InChIKeyMLFWOEVTMLFYQT-UHFFFAOYSA-N
MW363.82 g/mol
LogP2.82
Rot. Bonds5

About 2-(4-chloro-3-fluorophenyl)-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid

2-(4-chloro-3-fluorophenyl)-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid (PubChem CID 72916748) has the molecular formula C18H19ClFN3O2 and a molecular weight of 363.82 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenyl)-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenyl)-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid
PubChem CID72916748
Molecular FormulaC18H19ClFN3O2
Molecular Weight363.82 g/mol
Exact Mass363.11
IUPAC Name2-(4-chloro-3-fluorophenyl)-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid
SMILESO=C(O)C(c1ccc(Cl)c(F)c1)N1CCN(Cc2ccccn2)CC1
InChIInChI=1S/C18H19ClFN3O2/c19-15-5-4-13(11-16(15)20)17(18(24)25)23-9-7-22(8-10-23)12-14-3-1-2-6-21-14/h1-6,11,17H,7-10,12H2,(H,24,25)
InChIKeyMLFWOEVTMLFYQT-UHFFFAOYSA-N
XLogP2.82
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.82
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenyl)-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid?
The IUPAC name of 2-(4-chloro-3-fluorophenyl)-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid (CID 72916748) is 2-(4-chloro-3-fluorophenyl)-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-(4-chloro-3-fluorophenyl)-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid?
The canonical SMILES for 2-(4-chloro-3-fluorophenyl)-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid is O=C(O)C(c1ccc(Cl)c(F)c1)N1CCN(Cc2ccccn2)CC1.
What is the InChIKey of 2-(4-chloro-3-fluorophenyl)-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid?
The InChIKey is MLFWOEVTMLFYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFN3O2/c19-15-5-4-13(11-16(15)20)17(18(24)25)23-9-7-22(8-10-23)12-14-3-1-2-6-21-14/h1-6,11,17H,7-10,12H2,(H,24,25).
What are the key properties of 2-(4-chloro-3-fluorophenyl)-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid?
2-(4-chloro-3-fluorophenyl)-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid has a molecular weight of 363.82 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenyl)-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 72916748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).