4-fluoro-2-methylsulfanyl-5-(1-phenylmethoxycarbonylpiperidin-4-yl)benzoic acid

C21H22FNO4S — CID 22054690

IUPAC4-fluoro-2-methylsulfanyl-5-(1-phenylmethoxycarbonylpiperidin-4-yl)benzoic acid
SMILESCSc1cc(F)c(C2CCN(C(=O)OCc3ccccc3)CC2)cc1C(=O)O
InChIInChI=1S/C21H22FNO4S/c1-28-19-12-18(22)16(11-17(19)20(24)25)15-7-9-23(10-8-15)21(26)27-13-14-5-3-2-4-6-14/h2-6,11-12,15H,7-10,13H2,1H3,(H,24,25)
InChIKeyNQUXTZOKFQMRCB-UHFFFAOYSA-N
MW403.48 g/mol
LogP4.76
Rot. Bonds5

About 4-fluoro-2-methylsulfanyl-5-(1-phenylmethoxycarbonylpiperidin-4-yl)benzoic acid

4-fluoro-2-methylsulfanyl-5-(1-phenylmethoxycarbonylpiperidin-4-yl)benzoic acid (PubChem CID 22054690) has the molecular formula C21H22FNO4S and a molecular weight of 403.48 g/mol. Its IUPAC name is 4-fluoro-2-methylsulfanyl-5-(1-phenylmethoxycarbonylpiperidin-4-yl)benzoic acid.

Molecular Properties

Compound Name4-fluoro-2-methylsulfanyl-5-(1-phenylmethoxycarbonylpiperidin-4-yl)benzoic acid
PubChem CID22054690
Molecular FormulaC21H22FNO4S
Molecular Weight403.48 g/mol
Exact Mass403.13
IUPAC Name4-fluoro-2-methylsulfanyl-5-(1-phenylmethoxycarbonylpiperidin-4-yl)benzoic acid
SMILESCSc1cc(F)c(C2CCN(C(=O)OCc3ccccc3)CC2)cc1C(=O)O
InChIInChI=1S/C21H22FNO4S/c1-28-19-12-18(22)16(11-17(19)20(24)25)15-7-9-23(10-8-15)21(26)27-13-14-5-3-2-4-6-14/h2-6,11-12,15H,7-10,13H2,1H3,(H,24,25)
InChIKeyNQUXTZOKFQMRCB-UHFFFAOYSA-N
XLogP4.76
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-methylsulfanyl-5-(1-phenylmethoxycarbonylpiperidin-4-yl)benzoic acid?
The IUPAC name of 4-fluoro-2-methylsulfanyl-5-(1-phenylmethoxycarbonylpiperidin-4-yl)benzoic acid (CID 22054690) is 4-fluoro-2-methylsulfanyl-5-(1-phenylmethoxycarbonylpiperidin-4-yl)benzoic acid.
What is the SMILES notation for 4-fluoro-2-methylsulfanyl-5-(1-phenylmethoxycarbonylpiperidin-4-yl)benzoic acid?
The canonical SMILES for 4-fluoro-2-methylsulfanyl-5-(1-phenylmethoxycarbonylpiperidin-4-yl)benzoic acid is CSc1cc(F)c(C2CCN(C(=O)OCc3ccccc3)CC2)cc1C(=O)O.
What is the InChIKey of 4-fluoro-2-methylsulfanyl-5-(1-phenylmethoxycarbonylpiperidin-4-yl)benzoic acid?
The InChIKey is NQUXTZOKFQMRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO4S/c1-28-19-12-18(22)16(11-17(19)20(24)25)15-7-9-23(10-8-15)21(26)27-13-14-5-3-2-4-6-14/h2-6,11-12,15H,7-10,13H2,1H3,(H,24,25).
What are the key properties of 4-fluoro-2-methylsulfanyl-5-(1-phenylmethoxycarbonylpiperidin-4-yl)benzoic acid?
4-fluoro-2-methylsulfanyl-5-(1-phenylmethoxycarbonylpiperidin-4-yl)benzoic acid has a molecular weight of 403.48 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-methylsulfanyl-5-(1-phenylmethoxycarbonylpiperidin-4-yl)benzoic acid is sourced from PubChem (CID 22054690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).