[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfanylpropanoate

C20H21F2NO3S — CID 55373234

IUPAC[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfanylpropanoate
SMILESCC(OC(=O)CCSc1ccc(F)cc1)C(=O)N(C)Cc1cccc(F)c1
InChIInChI=1S/C20H21F2NO3S/c1-14(20(25)23(2)13-15-4-3-5-17(22)12-15)26-19(24)10-11-27-18-8-6-16(21)7-9-18/h3-9,12,14H,10-11,13H2,1-2H3
InChIKeyUXAUUXZCPVGQQB-UHFFFAOYSA-N
MW393.46 g/mol
LogP4.04
Rot. Bonds8

About [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfanylpropanoate

[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfanylpropanoate (PubChem CID 55373234) has the molecular formula C20H21F2NO3S and a molecular weight of 393.46 g/mol. Its IUPAC name is [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfanylpropanoate
PubChem CID55373234
Molecular FormulaC20H21F2NO3S
Molecular Weight393.46 g/mol
Exact Mass393.12
IUPAC Name[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfanylpropanoate
SMILESCC(OC(=O)CCSc1ccc(F)cc1)C(=O)N(C)Cc1cccc(F)c1
InChIInChI=1S/C20H21F2NO3S/c1-14(20(25)23(2)13-15-4-3-5-17(22)12-15)26-19(24)10-11-27-18-8-6-16(21)7-9-18/h3-9,12,14H,10-11,13H2,1-2H3
InChIKeyUXAUUXZCPVGQQB-UHFFFAOYSA-N
XLogP4.04
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfanylpropanoate?
The IUPAC name of [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfanylpropanoate (CID 55373234) is [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfanylpropanoate.
What is the SMILES notation for [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfanylpropanoate?
The canonical SMILES for [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfanylpropanoate is CC(OC(=O)CCSc1ccc(F)cc1)C(=O)N(C)Cc1cccc(F)c1.
What is the InChIKey of [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfanylpropanoate?
The InChIKey is UXAUUXZCPVGQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2NO3S/c1-14(20(25)23(2)13-15-4-3-5-17(22)12-15)26-19(24)10-11-27-18-8-6-16(21)7-9-18/h3-9,12,14H,10-11,13H2,1-2H3.
What are the key properties of [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfanylpropanoate?
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfanylpropanoate has a molecular weight of 393.46 g/mol, XLogP of 4.04, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfanylpropanoate is sourced from PubChem (CID 55373234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).