2-[4-chloro-2-[[4-[2-[2-fluoro-4-(trifluoromethyl)phenyl]acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]acetic acid

C23H23ClF4N2O4 — CID 73058896

IUPAC2-[4-chloro-2-[[4-[2-[2-fluoro-4-(trifluoromethyl)phenyl]acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]acetic acid
SMILESCC1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1C(=O)Cc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C23H23ClF4N2O4/c1-14-11-29(12-16-8-18(24)4-5-20(16)34-13-22(32)33)6-7-30(14)21(31)9-15-2-3-17(10-19(15)25)23(26,27)28/h2-5,8,10,14H,6-7,9,11-13H2,1H3,(H,32,33)
InChIKeyKPCVQXUUGXXCCD-UHFFFAOYSA-N
MW502.89 g/mol
LogP4.24
Rot. Bonds7

About 2-[4-chloro-2-[[4-[2-[2-fluoro-4-(trifluoromethyl)phenyl]acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]acetic acid

2-[4-chloro-2-[[4-[2-[2-fluoro-4-(trifluoromethyl)phenyl]acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]acetic acid (PubChem CID 73058896) has the molecular formula C23H23ClF4N2O4 and a molecular weight of 502.89 g/mol. Its IUPAC name is 2-[4-chloro-2-[[4-[2-[2-fluoro-4-(trifluoromethyl)phenyl]acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[[4-[2-[2-fluoro-4-(trifluoromethyl)phenyl]acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]acetic acid
PubChem CID73058896
Molecular FormulaC23H23ClF4N2O4
Molecular Weight502.89 g/mol
Exact Mass502.13
IUPAC Name2-[4-chloro-2-[[4-[2-[2-fluoro-4-(trifluoromethyl)phenyl]acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]acetic acid
SMILESCC1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1C(=O)Cc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C23H23ClF4N2O4/c1-14-11-29(12-16-8-18(24)4-5-20(16)34-13-22(32)33)6-7-30(14)21(31)9-15-2-3-17(10-19(15)25)23(26,27)28/h2-5,8,10,14H,6-7,9,11-13H2,1H3,(H,32,33)
InChIKeyKPCVQXUUGXXCCD-UHFFFAOYSA-N
XLogP4.24
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.89
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[[4-[2-[2-fluoro-4-(trifluoromethyl)phenyl]acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[[4-[2-[2-fluoro-4-(trifluoromethyl)phenyl]acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]acetic acid (CID 73058896) is 2-[4-chloro-2-[[4-[2-[2-fluoro-4-(trifluoromethyl)phenyl]acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[[4-[2-[2-fluoro-4-(trifluoromethyl)phenyl]acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[[4-[2-[2-fluoro-4-(trifluoromethyl)phenyl]acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]acetic acid is CC1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1C(=O)Cc1ccc(C(F)(F)F)cc1F.
What is the InChIKey of 2-[4-chloro-2-[[4-[2-[2-fluoro-4-(trifluoromethyl)phenyl]acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]acetic acid?
The InChIKey is KPCVQXUUGXXCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF4N2O4/c1-14-11-29(12-16-8-18(24)4-5-20(16)34-13-22(32)33)6-7-30(14)21(31)9-15-2-3-17(10-19(15)25)23(26,27)28/h2-5,8,10,14H,6-7,9,11-13H2,1H3,(H,32,33).
What are the key properties of 2-[4-chloro-2-[[4-[2-[2-fluoro-4-(trifluoromethyl)phenyl]acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]acetic acid?
2-[4-chloro-2-[[4-[2-[2-fluoro-4-(trifluoromethyl)phenyl]acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]acetic acid has a molecular weight of 502.89 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[[4-[2-[2-fluoro-4-(trifluoromethyl)phenyl]acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 73058896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).