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

C29H30F2N2O4S — CID 118872893

IUPAC2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(piperidin-3-ylmethyl)amino]acetic acid
SMILESCSc1cc(F)c(F)cc1-c1ccc(OCc2cccc(C(=O)N(CC(=O)O)CC3CCCNC3)c2)cc1
InChIInChI=1S/C29H30F2N2O4S/c1-38-27-14-26(31)25(30)13-24(27)21-7-9-23(10-8-21)37-18-19-4-2-6-22(12-19)29(36)33(17-28(34)35)16-20-5-3-11-32-15-20/h2,4,6-10,12-14,20,32H,3,5,11,15-18H2,1H3,(H,34,35)
InChIKeyZUGZHBRHZKRRIQ-UHFFFAOYSA-N
MW540.63 g/mol
LogP5.46
Rot. Bonds10

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

2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(piperidin-3-ylmethyl)amino]acetic acid (PubChem CID 118872893) has the molecular formula C29H30F2N2O4S and a molecular weight of 540.63 g/mol. Its IUPAC name is 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(piperidin-3-ylmethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(piperidin-3-ylmethyl)amino]acetic acid
PubChem CID118872893
Molecular FormulaC29H30F2N2O4S
Molecular Weight540.63 g/mol
Exact Mass540.19
IUPAC Name2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(piperidin-3-ylmethyl)amino]acetic acid
SMILESCSc1cc(F)c(F)cc1-c1ccc(OCc2cccc(C(=O)N(CC(=O)O)CC3CCCNC3)c2)cc1
InChIInChI=1S/C29H30F2N2O4S/c1-38-27-14-26(31)25(30)13-24(27)21-7-9-23(10-8-21)37-18-19-4-2-6-22(12-19)29(36)33(17-28(34)35)16-20-5-3-11-32-15-20/h2,4,6-10,12-14,20,32H,3,5,11,15-18H2,1H3,(H,34,35)
InChIKeyZUGZHBRHZKRRIQ-UHFFFAOYSA-N
XLogP5.46
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.63
LogP ≤ 55.46
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-3-ylmethyl)amino]acetic acid?
The IUPAC name of 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(piperidin-3-ylmethyl)amino]acetic acid (CID 118872893) is 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(piperidin-3-ylmethyl)amino]acetic acid.
What is the SMILES notation for 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(piperidin-3-ylmethyl)amino]acetic acid?
The canonical SMILES for 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(piperidin-3-ylmethyl)amino]acetic acid is CSc1cc(F)c(F)cc1-c1ccc(OCc2cccc(C(=O)N(CC(=O)O)CC3CCCNC3)c2)cc1.
What is the InChIKey of 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(piperidin-3-ylmethyl)amino]acetic acid?
The InChIKey is ZUGZHBRHZKRRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N2O4S/c1-38-27-14-26(31)25(30)13-24(27)21-7-9-23(10-8-21)37-18-19-4-2-6-22(12-19)29(36)33(17-28(34)35)16-20-5-3-11-32-15-20/h2,4,6-10,12-14,20,32H,3,5,11,15-18H2,1H3,(H,34,35).
What are the key properties of 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(piperidin-3-ylmethyl)amino]acetic acid?
2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(piperidin-3-ylmethyl)amino]acetic acid has a molecular weight of 540.63 g/mol, XLogP of 5.46, 10 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-3-ylmethyl)amino]acetic acid is sourced from PubChem (CID 118872893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).