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

C23H23ClF4N2O4 — CID 11533462

IUPAC2-[4-chloro-2-[[(3S)-4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]acetic acid
SMILESC[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1C(=O)Cc1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C23H23ClF4N2O4/c1-14-11-29(12-16-10-17(24)3-5-20(16)34-13-22(32)33)6-7-30(14)21(31)9-15-2-4-18(19(25)8-15)23(26,27)28/h2-5,8,10,14H,6-7,9,11-13H2,1H3,(H,32,33)/t14-/m0/s1
InChIKeyDHPMQWCGCDLZMZ-AWEZNQCLSA-N
MW502.89 g/mol
LogP4.24
Rot. Bonds7

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

2-[4-chloro-2-[[(3S)-4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]acetic acid (PubChem CID 11533462) has the molecular formula C23H23ClF4N2O4 and a molecular weight of 502.89 g/mol. Its IUPAC name is 2-[4-chloro-2-[[(3S)-4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[[(3S)-4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]acetic acid
PubChem CID11533462
Molecular FormulaC23H23ClF4N2O4
Molecular Weight502.89 g/mol
Exact Mass502.13
IUPAC Name2-[4-chloro-2-[[(3S)-4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]acetic acid
SMILESC[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1C(=O)Cc1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C23H23ClF4N2O4/c1-14-11-29(12-16-10-17(24)3-5-20(16)34-13-22(32)33)6-7-30(14)21(31)9-15-2-4-18(19(25)8-15)23(26,27)28/h2-5,8,10,14H,6-7,9,11-13H2,1H3,(H,32,33)/t14-/m0/s1
InChIKeyDHPMQWCGCDLZMZ-AWEZNQCLSA-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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Related Compounds

CID 51357124
CID 51357124
CID 11633473
CID 11633473
CID 44431529
CID 44431529
CID 51357125
CID 51357125
CID 11554216
CID 11554216
CID 11604412
CID 11604412
CID 11633804
CID 11633804
CID 11640298
CID 11640298
CID 51357127
CID 51357127
CID 11166434
CID 11166434
CID 11639997
CID 11639997
CID 44431527
CID 44431527

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[[(3S)-4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[[(3S)-4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]acetic acid (CID 11533462) is 2-[4-chloro-2-[[(3S)-4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[[(3S)-4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[[(3S)-4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]acetic acid is C[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1C(=O)Cc1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of 2-[4-chloro-2-[[(3S)-4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]acetic acid?
The InChIKey is DHPMQWCGCDLZMZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H23ClF4N2O4/c1-14-11-29(12-16-10-17(24)3-5-20(16)34-13-22(32)33)6-7-30(14)21(31)9-15-2-4-18(19(25)8-15)23(26,27)28/h2-5,8,10,14H,6-7,9,11-13H2,1H3,(H,32,33)/t14-/m0/s1.
What are the key properties of 2-[4-chloro-2-[[(3S)-4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]acetic acid?
2-[4-chloro-2-[[(3S)-4-[2-[3-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-[[(3S)-4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 11533462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).