(3-fluorophenyl)methyl 2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]acetate

C21H16F2N2O3S — CID 15980787

IUPAC(3-fluorophenyl)methyl 2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]acetate
SMILESO=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)OCc1cccc(F)c1
InChIInChI=1S/C21H16F2N2O3S/c22-16-5-7-18(8-6-16)25-21(27)15-4-9-19(24-11-15)29-13-20(26)28-12-14-2-1-3-17(23)10-14/h1-11H,12-13H2,(H,25,27)
InChIKeyFNGBYTBDUQDISM-UHFFFAOYSA-N
MW414.43 g/mol
LogP4.45
Rot. Bonds7

About (3-fluorophenyl)methyl 2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]acetate

(3-fluorophenyl)methyl 2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]acetate (PubChem CID 15980787) has the molecular formula C21H16F2N2O3S and a molecular weight of 414.43 g/mol. Its IUPAC name is (3-fluorophenyl)methyl 2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]acetate.

Molecular Properties

Compound Name(3-fluorophenyl)methyl 2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]acetate
PubChem CID15980787
Molecular FormulaC21H16F2N2O3S
Molecular Weight414.43 g/mol
Exact Mass414.08
IUPAC Name(3-fluorophenyl)methyl 2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]acetate
SMILESO=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)OCc1cccc(F)c1
InChIInChI=1S/C21H16F2N2O3S/c22-16-5-7-18(8-6-16)25-21(27)15-4-9-19(24-11-15)29-13-20(26)28-12-14-2-1-3-17(23)10-14/h1-11H,12-13H2,(H,25,27)
InChIKeyFNGBYTBDUQDISM-UHFFFAOYSA-N
XLogP4.45
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)methyl 2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]acetate?
The IUPAC name of (3-fluorophenyl)methyl 2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]acetate (CID 15980787) is (3-fluorophenyl)methyl 2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]acetate.
What is the SMILES notation for (3-fluorophenyl)methyl 2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]acetate?
The canonical SMILES for (3-fluorophenyl)methyl 2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]acetate is O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)OCc1cccc(F)c1.
What is the InChIKey of (3-fluorophenyl)methyl 2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]acetate?
The InChIKey is FNGBYTBDUQDISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N2O3S/c22-16-5-7-18(8-6-16)25-21(27)15-4-9-19(24-11-15)29-13-20(26)28-12-14-2-1-3-17(23)10-14/h1-11H,12-13H2,(H,25,27).
What are the key properties of (3-fluorophenyl)methyl 2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]acetate?
(3-fluorophenyl)methyl 2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]acetate has a molecular weight of 414.43 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)methyl 2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]acetate is sourced from PubChem (CID 15980787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).