[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate

C19H19F2NO3S — CID 55312607

IUPAC[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
SMILESCN(Cc1cccc(F)c1)C(=O)COC(=O)CCSc1ccc(F)cc1
InChIInChI=1S/C19H19F2NO3S/c1-22(12-14-3-2-4-16(21)11-14)18(23)13-25-19(24)9-10-26-17-7-5-15(20)6-8-17/h2-8,11H,9-10,12-13H2,1H3
InChIKeyCJVRKTNNFHGHQP-UHFFFAOYSA-N
MW379.43 g/mol
LogP3.65
Rot. Bonds8

About [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate

[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate (PubChem CID 55312607) has the molecular formula C19H19F2NO3S and a molecular weight of 379.43 g/mol. Its IUPAC name is [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
PubChem CID55312607
Molecular FormulaC19H19F2NO3S
Molecular Weight379.43 g/mol
Exact Mass379.11
IUPAC Name[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
SMILESCN(Cc1cccc(F)c1)C(=O)COC(=O)CCSc1ccc(F)cc1
InChIInChI=1S/C19H19F2NO3S/c1-22(12-14-3-2-4-16(21)11-14)18(23)13-25-19(24)9-10-26-17-7-5-15(20)6-8-17/h2-8,11H,9-10,12-13H2,1H3
InChIKeyCJVRKTNNFHGHQP-UHFFFAOYSA-N
XLogP3.65
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate?
The IUPAC name of [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate (CID 55312607) is [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate.
What is the SMILES notation for [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate?
The canonical SMILES for [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate is CN(Cc1cccc(F)c1)C(=O)COC(=O)CCSc1ccc(F)cc1.
What is the InChIKey of [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate?
The InChIKey is CJVRKTNNFHGHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2NO3S/c1-22(12-14-3-2-4-16(21)11-14)18(23)13-25-19(24)9-10-26-17-7-5-15(20)6-8-17/h2-8,11H,9-10,12-13H2,1H3.
What are the key properties of [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate?
[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate has a molecular weight of 379.43 g/mol, XLogP of 3.65, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate is sourced from PubChem (CID 55312607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).