2,2-difluoro-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]-1,3-benzodioxole-4-carboxamide

C17H19F2N3O4S — CID 91286913

IUPAC2,2-difluoro-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]-1,3-benzodioxole-4-carboxamide
SMILESO=C(NC[C@@H]1CN[C@H](C(=O)N2CCSC2)C1)c1cccc2c1OC(F)(F)O2
InChIInChI=1S/C17H19F2N3O4S/c18-17(19)25-13-3-1-2-11(14(13)26-17)15(23)21-8-10-6-12(20-7-10)16(24)22-4-5-27-9-22/h1-3,10,12,20H,4-9H2,(H,21,23)/t10-,12-/m0/s1
InChIKeyYOCFSSGWCOFYDP-JQWIXIFHSA-N
MW399.42 g/mol
LogP1.25
Rot. Bonds4

About 2,2-difluoro-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]-1,3-benzodioxole-4-carboxamide

2,2-difluoro-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]-1,3-benzodioxole-4-carboxamide (PubChem CID 91286913) has the molecular formula C17H19F2N3O4S and a molecular weight of 399.42 g/mol. Its IUPAC name is 2,2-difluoro-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]-1,3-benzodioxole-4-carboxamide.

Molecular Properties

Compound Name2,2-difluoro-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]-1,3-benzodioxole-4-carboxamide
PubChem CID91286913
Molecular FormulaC17H19F2N3O4S
Molecular Weight399.42 g/mol
Exact Mass399.11
IUPAC Name2,2-difluoro-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]-1,3-benzodioxole-4-carboxamide
SMILESO=C(NC[C@@H]1CN[C@H](C(=O)N2CCSC2)C1)c1cccc2c1OC(F)(F)O2
InChIInChI=1S/C17H19F2N3O4S/c18-17(19)25-13-3-1-2-11(14(13)26-17)15(23)21-8-10-6-12(20-7-10)16(24)22-4-5-27-9-22/h1-3,10,12,20H,4-9H2,(H,21,23)/t10-,12-/m0/s1
InChIKeyYOCFSSGWCOFYDP-JQWIXIFHSA-N
XLogP1.25
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]-1,3-benzodioxole-4-carboxamide?
The IUPAC name of 2,2-difluoro-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]-1,3-benzodioxole-4-carboxamide (CID 91286913) is 2,2-difluoro-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]-1,3-benzodioxole-4-carboxamide.
What is the SMILES notation for 2,2-difluoro-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]-1,3-benzodioxole-4-carboxamide?
The canonical SMILES for 2,2-difluoro-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]-1,3-benzodioxole-4-carboxamide is O=C(NC[C@@H]1CN[C@H](C(=O)N2CCSC2)C1)c1cccc2c1OC(F)(F)O2.
What is the InChIKey of 2,2-difluoro-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]-1,3-benzodioxole-4-carboxamide?
The InChIKey is YOCFSSGWCOFYDP-JQWIXIFHSA-N. The full InChI is InChI=1S/C17H19F2N3O4S/c18-17(19)25-13-3-1-2-11(14(13)26-17)15(23)21-8-10-6-12(20-7-10)16(24)22-4-5-27-9-22/h1-3,10,12,20H,4-9H2,(H,21,23)/t10-,12-/m0/s1.
What are the key properties of 2,2-difluoro-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]-1,3-benzodioxole-4-carboxamide?
2,2-difluoro-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]-1,3-benzodioxole-4-carboxamide has a molecular weight of 399.42 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]-1,3-benzodioxole-4-carboxamide is sourced from PubChem (CID 91286913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).