2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-piperidin-4-ylamino]acetic acid

C28H28F2N2O4S — CID 118872747

IUPAC2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-piperidin-4-ylamino]acetic acid
SMILESCSc1cc(F)c(F)cc1-c1ccc(OCc2cccc(C(=O)N(CC(=O)O)C3CCNCC3)c2)cc1
InChIInChI=1S/C28H28F2N2O4S/c1-37-26-15-25(30)24(29)14-23(26)19-5-7-22(8-6-19)36-17-18-3-2-4-20(13-18)28(35)32(16-27(33)34)21-9-11-31-12-10-21/h2-8,13-15,21,31H,9-12,16-17H2,1H3,(H,33,34)
InChIKeyXCSXGEIAWAHDPW-UHFFFAOYSA-N
MW526.61 g/mol
LogP5.21
Rot. Bonds9

About 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-piperidin-4-ylamino]acetic acid

2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-piperidin-4-ylamino]acetic acid (PubChem CID 118872747) has the molecular formula C28H28F2N2O4S and a molecular weight of 526.61 g/mol. Its IUPAC name is 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-piperidin-4-ylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-piperidin-4-ylamino]acetic acid
PubChem CID118872747
Molecular FormulaC28H28F2N2O4S
Molecular Weight526.61 g/mol
Exact Mass526.17
IUPAC Name2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-piperidin-4-ylamino]acetic acid
SMILESCSc1cc(F)c(F)cc1-c1ccc(OCc2cccc(C(=O)N(CC(=O)O)C3CCNCC3)c2)cc1
InChIInChI=1S/C28H28F2N2O4S/c1-37-26-15-25(30)24(29)14-23(26)19-5-7-22(8-6-19)36-17-18-3-2-4-20(13-18)28(35)32(16-27(33)34)21-9-11-31-12-10-21/h2-8,13-15,21,31H,9-12,16-17H2,1H3,(H,33,34)
InChIKeyXCSXGEIAWAHDPW-UHFFFAOYSA-N
XLogP5.21
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.61
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-piperidin-4-ylamino]acetic acid?
The IUPAC name of 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-piperidin-4-ylamino]acetic acid (CID 118872747) is 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-piperidin-4-ylamino]acetic acid.
What is the SMILES notation for 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-piperidin-4-ylamino]acetic acid?
The canonical SMILES for 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-piperidin-4-ylamino]acetic acid is CSc1cc(F)c(F)cc1-c1ccc(OCc2cccc(C(=O)N(CC(=O)O)C3CCNCC3)c2)cc1.
What is the InChIKey of 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-piperidin-4-ylamino]acetic acid?
The InChIKey is XCSXGEIAWAHDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N2O4S/c1-37-26-15-25(30)24(29)14-23(26)19-5-7-22(8-6-19)36-17-18-3-2-4-20(13-18)28(35)32(16-27(33)34)21-9-11-31-12-10-21/h2-8,13-15,21,31H,9-12,16-17H2,1H3,(H,33,34).
What are the key properties of 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-piperidin-4-ylamino]acetic acid?
2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-piperidin-4-ylamino]acetic acid has a molecular weight of 526.61 g/mol, XLogP of 5.21, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-piperidin-4-ylamino]acetic acid is sourced from PubChem (CID 118872747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).