4-(4-fluorophenyl)sulfanyl-2-[[4-[(2-pyridin-2-ylacetyl)oxymethyl]phenyl]methyl]butanoic acid

C25H24FNO4S — CID 141229663

IUPAC4-(4-fluorophenyl)sulfanyl-2-[[4-[(2-pyridin-2-ylacetyl)oxymethyl]phenyl]methyl]butanoic acid
SMILESO=C(Cc1ccccn1)OCc1ccc(CC(CCSc2ccc(F)cc2)C(=O)O)cc1
InChIInChI=1S/C25H24FNO4S/c26-21-8-10-23(11-9-21)32-14-12-20(25(29)30)15-18-4-6-19(7-5-18)17-31-24(28)16-22-3-1-2-13-27-22/h1-11,13,20H,12,14-17H2,(H,29,30)
InChIKeyLKDDKCQAOXFDHS-UHFFFAOYSA-N
MW453.54 g/mol
LogP4.93
Rot. Bonds11

About 4-(4-fluorophenyl)sulfanyl-2-[[4-[(2-pyridin-2-ylacetyl)oxymethyl]phenyl]methyl]butanoic acid

4-(4-fluorophenyl)sulfanyl-2-[[4-[(2-pyridin-2-ylacetyl)oxymethyl]phenyl]methyl]butanoic acid (PubChem CID 141229663) has the molecular formula C25H24FNO4S and a molecular weight of 453.54 g/mol. Its IUPAC name is 4-(4-fluorophenyl)sulfanyl-2-[[4-[(2-pyridin-2-ylacetyl)oxymethyl]phenyl]methyl]butanoic acid.

Molecular Properties

Compound Name4-(4-fluorophenyl)sulfanyl-2-[[4-[(2-pyridin-2-ylacetyl)oxymethyl]phenyl]methyl]butanoic acid
PubChem CID141229663
Molecular FormulaC25H24FNO4S
Molecular Weight453.54 g/mol
Exact Mass453.14
IUPAC Name4-(4-fluorophenyl)sulfanyl-2-[[4-[(2-pyridin-2-ylacetyl)oxymethyl]phenyl]methyl]butanoic acid
SMILESO=C(Cc1ccccn1)OCc1ccc(CC(CCSc2ccc(F)cc2)C(=O)O)cc1
InChIInChI=1S/C25H24FNO4S/c26-21-8-10-23(11-9-21)32-14-12-20(25(29)30)15-18-4-6-19(7-5-18)17-31-24(28)16-22-3-1-2-13-27-22/h1-11,13,20H,12,14-17H2,(H,29,30)
InChIKeyLKDDKCQAOXFDHS-UHFFFAOYSA-N
XLogP4.93
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-fluorophenyl)methyl]-4-(trifluoromethoxy)butanoic acid
CID 79418942
(4-fluorophenyl)methyl 2-[(2-pyridin-2-ylacetyl)amino]benzoate
CID 122367483
2-[(2-methylphenyl)methyl]-4-phenylsulfanylbutanoic acid
CID 79227289
2-[(4-fluorophenyl)methyl]-4-hydroxybutanoic acid
CID 79418299
4-pyridin-2-yl-2-(2-pyridin-2-ylethyl)butanoic acid
CID 54563679
2-[(4-fluorophenyl)methyl]-3-hydroxypropanoic acid
CID 54270409
3-(4-fluorophenyl)sulfanyl-N-(2-pyridin-2-ylethyl)propanamide
CID 51072652
2-(phenylmethoxycarbonylamino)-4-pyridin-2-ylbutanoic acid
CID 103666139
2-(4-fluorophenyl)-4-phenylsulfanylbutanoic acid
CID 79435489
4-O-benzyl 1-O-[(4-fluorophenyl)methyl] 2-phenylbutanedioate
CID 142746278
2-[(4-fluorophenyl)methyl]-4-(3-methylbutoxy)butanoic acid
CID 61484221
2-(2-aminoethyl)-4-phenylsulfanylbutanoic acid
CID 104680987

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)sulfanyl-2-[[4-[(2-pyridin-2-ylacetyl)oxymethyl]phenyl]methyl]butanoic acid?
The IUPAC name of 4-(4-fluorophenyl)sulfanyl-2-[[4-[(2-pyridin-2-ylacetyl)oxymethyl]phenyl]methyl]butanoic acid (CID 141229663) is 4-(4-fluorophenyl)sulfanyl-2-[[4-[(2-pyridin-2-ylacetyl)oxymethyl]phenyl]methyl]butanoic acid.
What is the SMILES notation for 4-(4-fluorophenyl)sulfanyl-2-[[4-[(2-pyridin-2-ylacetyl)oxymethyl]phenyl]methyl]butanoic acid?
The canonical SMILES for 4-(4-fluorophenyl)sulfanyl-2-[[4-[(2-pyridin-2-ylacetyl)oxymethyl]phenyl]methyl]butanoic acid is O=C(Cc1ccccn1)OCc1ccc(CC(CCSc2ccc(F)cc2)C(=O)O)cc1.
What is the InChIKey of 4-(4-fluorophenyl)sulfanyl-2-[[4-[(2-pyridin-2-ylacetyl)oxymethyl]phenyl]methyl]butanoic acid?
The InChIKey is LKDDKCQAOXFDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FNO4S/c26-21-8-10-23(11-9-21)32-14-12-20(25(29)30)15-18-4-6-19(7-5-18)17-31-24(28)16-22-3-1-2-13-27-22/h1-11,13,20H,12,14-17H2,(H,29,30).
What are the key properties of 4-(4-fluorophenyl)sulfanyl-2-[[4-[(2-pyridin-2-ylacetyl)oxymethyl]phenyl]methyl]butanoic acid?
4-(4-fluorophenyl)sulfanyl-2-[[4-[(2-pyridin-2-ylacetyl)oxymethyl]phenyl]methyl]butanoic acid has a molecular weight of 453.54 g/mol, XLogP of 4.93, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)sulfanyl-2-[[4-[(2-pyridin-2-ylacetyl)oxymethyl]phenyl]methyl]butanoic acid is sourced from PubChem (CID 141229663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).