2-[4-chloro-2-[[(3S,5R)-3,5-dimethyl-4-(2-phenylacetyl)piperazin-1-yl]methyl]phenoxy]acetic acid

C23H27ClN2O4 — CID 11604412

IUPAC2-[4-chloro-2-[[(3S,5R)-3,5-dimethyl-4-(2-phenylacetyl)piperazin-1-yl]methyl]phenoxy]acetic acid
SMILESC[C@@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)C[C@H](C)N1C(=O)Cc1ccccc1
InChIInChI=1S/C23H27ClN2O4/c1-16-12-25(14-19-11-20(24)8-9-21(19)30-15-23(28)29)13-17(2)26(16)22(27)10-18-6-4-3-5-7-18/h3-9,11,16-17H,10,12-15H2,1-2H3,(H,28,29)/t16-,17+
InChIKeyAFHZNYOZSHABDK-CALCHBBNSA-N
MW430.93 g/mol
LogP3.47
Rot. Bonds7

About 2-[4-chloro-2-[[(3S,5R)-3,5-dimethyl-4-(2-phenylacetyl)piperazin-1-yl]methyl]phenoxy]acetic acid

2-[4-chloro-2-[[(3S,5R)-3,5-dimethyl-4-(2-phenylacetyl)piperazin-1-yl]methyl]phenoxy]acetic acid (PubChem CID 11604412) has the molecular formula C23H27ClN2O4 and a molecular weight of 430.93 g/mol. Its IUPAC name is 2-[4-chloro-2-[[(3S,5R)-3,5-dimethyl-4-(2-phenylacetyl)piperazin-1-yl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[[(3S,5R)-3,5-dimethyl-4-(2-phenylacetyl)piperazin-1-yl]methyl]phenoxy]acetic acid
PubChem CID11604412
Molecular FormulaC23H27ClN2O4
Molecular Weight430.93 g/mol
Exact Mass430.17
IUPAC Name2-[4-chloro-2-[[(3S,5R)-3,5-dimethyl-4-(2-phenylacetyl)piperazin-1-yl]methyl]phenoxy]acetic acid
SMILESC[C@@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)C[C@H](C)N1C(=O)Cc1ccccc1
InChIInChI=1S/C23H27ClN2O4/c1-16-12-25(14-19-11-20(24)8-9-21(19)30-15-23(28)29)13-17(2)26(16)22(27)10-18-6-4-3-5-7-18/h3-9,11,16-17H,10,12-15H2,1-2H3,(H,28,29)/t16-,17+
InChIKeyAFHZNYOZSHABDK-CALCHBBNSA-N
XLogP3.47
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.93
LogP ≤ 53.47
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,5R)-3,5-dimethyl-4-(2-phenylacetyl)piperazin-1-yl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[[(3S,5R)-3,5-dimethyl-4-(2-phenylacetyl)piperazin-1-yl]methyl]phenoxy]acetic acid (CID 11604412) is 2-[4-chloro-2-[[(3S,5R)-3,5-dimethyl-4-(2-phenylacetyl)piperazin-1-yl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[[(3S,5R)-3,5-dimethyl-4-(2-phenylacetyl)piperazin-1-yl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[[(3S,5R)-3,5-dimethyl-4-(2-phenylacetyl)piperazin-1-yl]methyl]phenoxy]acetic acid is C[C@@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)C[C@H](C)N1C(=O)Cc1ccccc1.
What is the InChIKey of 2-[4-chloro-2-[[(3S,5R)-3,5-dimethyl-4-(2-phenylacetyl)piperazin-1-yl]methyl]phenoxy]acetic acid?
The InChIKey is AFHZNYOZSHABDK-CALCHBBNSA-N. The full InChI is InChI=1S/C23H27ClN2O4/c1-16-12-25(14-19-11-20(24)8-9-21(19)30-15-23(28)29)13-17(2)26(16)22(27)10-18-6-4-3-5-7-18/h3-9,11,16-17H,10,12-15H2,1-2H3,(H,28,29)/t16-,17+.
What are the key properties of 2-[4-chloro-2-[[(3S,5R)-3,5-dimethyl-4-(2-phenylacetyl)piperazin-1-yl]methyl]phenoxy]acetic acid?
2-[4-chloro-2-[[(3S,5R)-3,5-dimethyl-4-(2-phenylacetyl)piperazin-1-yl]methyl]phenoxy]acetic acid has a molecular weight of 430.93 g/mol, XLogP of 3.47, 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,5R)-3,5-dimethyl-4-(2-phenylacetyl)piperazin-1-yl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 11604412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).