(NZ,3R)-3-fluoro-N-[5-(hydroxymethyl)-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]pyrrolidine-1-carboxamide

C17H14F5N3O4S — CID 24852410

IUPAC(NZ,3R)-3-fluoro-N-[5-(hydroxymethyl)-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]pyrrolidine-1-carboxamide
SMILESO=C(/N=c1\sc(CO)cn1-c1ccc2c(c1)OC(F)(F)C(F)(F)O2)N1CC[C@@H](F)C1
InChIInChI=1S/C17H14F5N3O4S/c18-9-3-4-24(6-9)14(27)23-15-25(7-11(8-26)30-15)10-1-2-12-13(5-10)29-17(21,22)16(19,20)28-12/h1-2,5,7,9,26H,3-4,6,8H2/b23-15-/t9-/m1/s1
InChIKeyPSGWDGFLBBLION-BSCMDXFCSA-N
MW451.37 g/mol
LogP3.05
Rot. Bonds2

About (NZ,3R)-3-fluoro-N-[5-(hydroxymethyl)-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]pyrrolidine-1-carboxamide

(NZ,3R)-3-fluoro-N-[5-(hydroxymethyl)-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]pyrrolidine-1-carboxamide (PubChem CID 24852410) has the molecular formula C17H14F5N3O4S and a molecular weight of 451.37 g/mol. Its IUPAC name is (NZ,3R)-3-fluoro-N-[5-(hydroxymethyl)-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(NZ,3R)-3-fluoro-N-[5-(hydroxymethyl)-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]pyrrolidine-1-carboxamide
PubChem CID24852410
Molecular FormulaC17H14F5N3O4S
Molecular Weight451.37 g/mol
Exact Mass451.06
IUPAC Name(NZ,3R)-3-fluoro-N-[5-(hydroxymethyl)-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]pyrrolidine-1-carboxamide
SMILESO=C(/N=c1\sc(CO)cn1-c1ccc2c(c1)OC(F)(F)C(F)(F)O2)N1CC[C@@H](F)C1
InChIInChI=1S/C17H14F5N3O4S/c18-9-3-4-24(6-9)14(27)23-15-25(7-11(8-26)30-15)10-1-2-12-13(5-10)29-17(21,22)16(19,20)28-12/h1-2,5,7,9,26H,3-4,6,8H2/b23-15-/t9-/m1/s1
InChIKeyPSGWDGFLBBLION-BSCMDXFCSA-N
XLogP3.05
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.37
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NZ,3R)-3-fluoro-N-[5-(hydroxymethyl)-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]pyrrolidine-1-carboxamide?
The IUPAC name of (NZ,3R)-3-fluoro-N-[5-(hydroxymethyl)-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]pyrrolidine-1-carboxamide (CID 24852410) is (NZ,3R)-3-fluoro-N-[5-(hydroxymethyl)-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]pyrrolidine-1-carboxamide.
What is the SMILES notation for (NZ,3R)-3-fluoro-N-[5-(hydroxymethyl)-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]pyrrolidine-1-carboxamide?
The canonical SMILES for (NZ,3R)-3-fluoro-N-[5-(hydroxymethyl)-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]pyrrolidine-1-carboxamide is O=C(/N=c1\sc(CO)cn1-c1ccc2c(c1)OC(F)(F)C(F)(F)O2)N1CC[C@@H](F)C1.
What is the InChIKey of (NZ,3R)-3-fluoro-N-[5-(hydroxymethyl)-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]pyrrolidine-1-carboxamide?
The InChIKey is PSGWDGFLBBLION-BSCMDXFCSA-N. The full InChI is InChI=1S/C17H14F5N3O4S/c18-9-3-4-24(6-9)14(27)23-15-25(7-11(8-26)30-15)10-1-2-12-13(5-10)29-17(21,22)16(19,20)28-12/h1-2,5,7,9,26H,3-4,6,8H2/b23-15-/t9-/m1/s1.
What are the key properties of (NZ,3R)-3-fluoro-N-[5-(hydroxymethyl)-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]pyrrolidine-1-carboxamide?
(NZ,3R)-3-fluoro-N-[5-(hydroxymethyl)-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]pyrrolidine-1-carboxamide has a molecular weight of 451.37 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ,3R)-3-fluoro-N-[5-(hydroxymethyl)-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]pyrrolidine-1-carboxamide is sourced from PubChem (CID 24852410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).