1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one

C21H24FNO2S — CID 55805360

IUPAC1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one
SMILESCOc1ccc(SCCC(=O)N2CCCC2Cc2cccc(F)c2)cc1
InChIInChI=1S/C21H24FNO2S/c1-25-19-7-9-20(10-8-19)26-13-11-21(24)23-12-3-6-18(23)15-16-4-2-5-17(22)14-16/h2,4-5,7-10,14,18H,3,6,11-13,15H2,1H3
InChIKeyVDSQCJNXMQLSSM-UHFFFAOYSA-N
MW373.49 g/mol
LogP4.55
Rot. Bonds7

About 1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one

1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one (PubChem CID 55805360) has the molecular formula C21H24FNO2S and a molecular weight of 373.49 g/mol. Its IUPAC name is 1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one.

Molecular Properties

Compound Name1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one
PubChem CID55805360
Molecular FormulaC21H24FNO2S
Molecular Weight373.49 g/mol
Exact Mass373.15
IUPAC Name1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one
SMILESCOc1ccc(SCCC(=O)N2CCCC2Cc2cccc(F)c2)cc1
InChIInChI=1S/C21H24FNO2S/c1-25-19-7-9-20(10-8-19)26-13-11-21(24)23-12-3-6-18(23)15-16-4-2-5-17(22)14-16/h2,4-5,7-10,14,18H,3,6,11-13,15H2,1H3
InChIKeyVDSQCJNXMQLSSM-UHFFFAOYSA-N
XLogP4.55
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one?
The IUPAC name of 1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one (CID 55805360) is 1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one.
What is the SMILES notation for 1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one?
The canonical SMILES for 1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one is COc1ccc(SCCC(=O)N2CCCC2Cc2cccc(F)c2)cc1.
What is the InChIKey of 1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one?
The InChIKey is VDSQCJNXMQLSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO2S/c1-25-19-7-9-20(10-8-19)26-13-11-21(24)23-12-3-6-18(23)15-16-4-2-5-17(22)14-16/h2,4-5,7-10,14,18H,3,6,11-13,15H2,1H3.
What are the key properties of 1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one?
1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one has a molecular weight of 373.49 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one is sourced from PubChem (CID 55805360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).