2-(5-chloro-2-fluoro-4-methylphenyl)-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid

C19H21ClFN3O2 — CID 72847074

IUPAC2-(5-chloro-2-fluoro-4-methylphenyl)-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid
SMILESCc1cc(F)c(C(C(=O)O)N2CCN(Cc3ccccn3)CC2)cc1Cl
InChIInChI=1S/C19H21ClFN3O2/c1-13-10-17(21)15(11-16(13)20)18(19(25)26)24-8-6-23(7-9-24)12-14-4-2-3-5-22-14/h2-5,10-11,18H,6-9,12H2,1H3,(H,25,26)
InChIKeyLSGBJZHDLSKCGC-UHFFFAOYSA-N
MW377.85 g/mol
LogP3.13
Rot. Bonds5

About 2-(5-chloro-2-fluoro-4-methylphenyl)-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid

2-(5-chloro-2-fluoro-4-methylphenyl)-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid (PubChem CID 72847074) has the molecular formula C19H21ClFN3O2 and a molecular weight of 377.85 g/mol. Its IUPAC name is 2-(5-chloro-2-fluoro-4-methylphenyl)-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-(5-chloro-2-fluoro-4-methylphenyl)-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid
PubChem CID72847074
Molecular FormulaC19H21ClFN3O2
Molecular Weight377.85 g/mol
Exact Mass377.13
IUPAC Name2-(5-chloro-2-fluoro-4-methylphenyl)-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid
SMILESCc1cc(F)c(C(C(=O)O)N2CCN(Cc3ccccn3)CC2)cc1Cl
InChIInChI=1S/C19H21ClFN3O2/c1-13-10-17(21)15(11-16(13)20)18(19(25)26)24-8-6-23(7-9-24)12-14-4-2-3-5-22-14/h2-5,10-11,18H,6-9,12H2,1H3,(H,25,26)
InChIKeyLSGBJZHDLSKCGC-UHFFFAOYSA-N
XLogP3.13
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.85
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-fluoro-4-methylphenyl)-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid?
The IUPAC name of 2-(5-chloro-2-fluoro-4-methylphenyl)-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid (CID 72847074) is 2-(5-chloro-2-fluoro-4-methylphenyl)-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-(5-chloro-2-fluoro-4-methylphenyl)-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid?
The canonical SMILES for 2-(5-chloro-2-fluoro-4-methylphenyl)-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid is Cc1cc(F)c(C(C(=O)O)N2CCN(Cc3ccccn3)CC2)cc1Cl.
What is the InChIKey of 2-(5-chloro-2-fluoro-4-methylphenyl)-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid?
The InChIKey is LSGBJZHDLSKCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFN3O2/c1-13-10-17(21)15(11-16(13)20)18(19(25)26)24-8-6-23(7-9-24)12-14-4-2-3-5-22-14/h2-5,10-11,18H,6-9,12H2,1H3,(H,25,26).
What are the key properties of 2-(5-chloro-2-fluoro-4-methylphenyl)-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid?
2-(5-chloro-2-fluoro-4-methylphenyl)-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid has a molecular weight of 377.85 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-fluoro-4-methylphenyl)-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 72847074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).