[1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-thiomorpholin-4-ylmethanone

C16H20F2N2OS — CID 165433030

IUPAC[1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-thiomorpholin-4-ylmethanone
SMILESO=C(C1CCN(Cc2ccc(F)c(F)c2)C1)N1CCSCC1
InChIInChI=1S/C16H20F2N2OS/c17-14-2-1-12(9-15(14)18)10-19-4-3-13(11-19)16(21)20-5-7-22-8-6-20/h1-2,9,13H,3-8,10-11H2
InChIKeyVUTMZVXAFSKUBB-UHFFFAOYSA-N
MW326.41 g/mol
LogP2.36
Rot. Bonds3

About [1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-thiomorpholin-4-ylmethanone

[1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-thiomorpholin-4-ylmethanone (PubChem CID 165433030) has the molecular formula C16H20F2N2OS and a molecular weight of 326.41 g/mol. Its IUPAC name is [1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name[1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-thiomorpholin-4-ylmethanone
PubChem CID165433030
Molecular FormulaC16H20F2N2OS
Molecular Weight326.41 g/mol
Exact Mass326.13
IUPAC Name[1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-thiomorpholin-4-ylmethanone
SMILESO=C(C1CCN(Cc2ccc(F)c(F)c2)C1)N1CCSCC1
InChIInChI=1S/C16H20F2N2OS/c17-14-2-1-12(9-15(14)18)10-19-4-3-13(11-19)16(21)20-5-7-22-8-6-20/h1-2,9,13H,3-8,10-11H2
InChIKeyVUTMZVXAFSKUBB-UHFFFAOYSA-N
XLogP2.36
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.41
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 165435209
1-[(3,4-difluorophenyl)methyl]piperidine-3,4-dicarboxylic acid
CID 115918627
methyl 1-[(3,4-difluorophenyl)methyl]piperidine-4-carboxylate
CID 78912325
[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-thiomorpholin-4-ylmethanone
CID 165435270
[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-thiomorpholin-4-ylmethanone
CID 163357912
(1-benzylpyrrolidin-3-yl)-pyrrolidin-1-ylmethanone
CID 67294243
(3S)-1-[(4-bromo-3-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 124596596
[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-phenylmethanone
CID 134116002
[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-morpholin-4-ylmethanone
CID 165432911
N-(4-fluorophenyl)-2-[3-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]acetamide
CID 165434141
[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;hydrochloride
CID 163326469
1-[(4-chlorophenyl)methyl]-5-(thiomorpholine-4-carbonyl)piperidin-2-one
CID 24790872

Frequently Asked Questions

What is the IUPAC name of [1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-thiomorpholin-4-ylmethanone?
The IUPAC name of [1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-thiomorpholin-4-ylmethanone (CID 165433030) is [1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-thiomorpholin-4-ylmethanone.
What is the SMILES notation for [1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-thiomorpholin-4-ylmethanone?
The canonical SMILES for [1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-thiomorpholin-4-ylmethanone is O=C(C1CCN(Cc2ccc(F)c(F)c2)C1)N1CCSCC1.
What is the InChIKey of [1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-thiomorpholin-4-ylmethanone?
The InChIKey is VUTMZVXAFSKUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N2OS/c17-14-2-1-12(9-15(14)18)10-19-4-3-13(11-19)16(21)20-5-7-22-8-6-20/h1-2,9,13H,3-8,10-11H2.
What are the key properties of [1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-thiomorpholin-4-ylmethanone?
[1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-thiomorpholin-4-ylmethanone has a molecular weight of 326.41 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 165433030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).