2-[4-chloro-2-[[(3S)-4-[2-(2,4-difluorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]acetic acid

C22H23ClF2N2O4 — CID 11633848

IUPAC2-[4-chloro-2-[[(3S)-4-[2-(2,4-difluorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]acetic acid
SMILESC[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1C(=O)Cc1ccc(F)cc1F
InChIInChI=1S/C22H23ClF2N2O4/c1-14-11-26(12-16-8-17(23)3-5-20(16)31-13-22(29)30)6-7-27(14)21(28)9-15-2-4-18(24)10-19(15)25/h2-5,8,10,14H,6-7,9,11-13H2,1H3,(H,29,30)/t14-/m0/s1
InChIKeyQGRXYDKCNSWGEB-AWEZNQCLSA-N
MW452.89 g/mol
LogP3.36
Rot. Bonds7

About 2-[4-chloro-2-[[(3S)-4-[2-(2,4-difluorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]acetic acid

2-[4-chloro-2-[[(3S)-4-[2-(2,4-difluorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]acetic acid (PubChem CID 11633848) has the molecular formula C22H23ClF2N2O4 and a molecular weight of 452.89 g/mol. Its IUPAC name is 2-[4-chloro-2-[[(3S)-4-[2-(2,4-difluorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[[(3S)-4-[2-(2,4-difluorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]acetic acid
PubChem CID11633848
Molecular FormulaC22H23ClF2N2O4
Molecular Weight452.89 g/mol
Exact Mass452.13
IUPAC Name2-[4-chloro-2-[[(3S)-4-[2-(2,4-difluorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]acetic acid
SMILESC[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1C(=O)Cc1ccc(F)cc1F
InChIInChI=1S/C22H23ClF2N2O4/c1-14-11-26(12-16-8-17(23)3-5-20(16)31-13-22(29)30)6-7-27(14)21(28)9-15-2-4-18(24)10-19(15)25/h2-5,8,10,14H,6-7,9,11-13H2,1H3,(H,29,30)/t14-/m0/s1
InChIKeyQGRXYDKCNSWGEB-AWEZNQCLSA-N
XLogP3.36
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.89
LogP ≤ 53.36
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-[[(3S)-4-[2-(2,4-difluorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[[(3S)-4-[2-(2,4-difluorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]acetic acid (CID 11633848) is 2-[4-chloro-2-[[(3S)-4-[2-(2,4-difluorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[[(3S)-4-[2-(2,4-difluorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[[(3S)-4-[2-(2,4-difluorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]acetic acid is C[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1C(=O)Cc1ccc(F)cc1F.
What is the InChIKey of 2-[4-chloro-2-[[(3S)-4-[2-(2,4-difluorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]acetic acid?
The InChIKey is QGRXYDKCNSWGEB-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H23ClF2N2O4/c1-14-11-26(12-16-8-17(23)3-5-20(16)31-13-22(29)30)6-7-27(14)21(28)9-15-2-4-18(24)10-19(15)25/h2-5,8,10,14H,6-7,9,11-13H2,1H3,(H,29,30)/t14-/m0/s1.
What are the key properties of 2-[4-chloro-2-[[(3S)-4-[2-(2,4-difluorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]acetic acid?
2-[4-chloro-2-[[(3S)-4-[2-(2,4-difluorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]acetic acid has a molecular weight of 452.89 g/mol, XLogP of 3.36, 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-[[(3S)-4-[2-(2,4-difluorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 11633848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).