1-(1,3-benzodioxol-5-yl)-5-oxo-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide

C16H12F3N3O4S — CID 163254863

IUPAC1-(1,3-benzodioxol-5-yl)-5-oxo-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1ncc(C(F)(F)F)s1)C1CC(=O)N(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C16H12F3N3O4S/c17-16(18,19)12-5-20-15(27-12)21-14(24)8-3-13(23)22(6-8)9-1-2-10-11(4-9)26-7-25-10/h1-2,4-5,8H,3,6-7H2,(H,20,21,24)
InChIKeyOKCWBVOTCVELKH-UHFFFAOYSA-N
MW399.35 g/mol
LogP2.88
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-5-oxo-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide

1-(1,3-benzodioxol-5-yl)-5-oxo-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide (PubChem CID 163254863) has the molecular formula C16H12F3N3O4S and a molecular weight of 399.35 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-5-oxo-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-5-oxo-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
PubChem CID163254863
Molecular FormulaC16H12F3N3O4S
Molecular Weight399.35 g/mol
Exact Mass399.05
IUPAC Name1-(1,3-benzodioxol-5-yl)-5-oxo-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1ncc(C(F)(F)F)s1)C1CC(=O)N(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C16H12F3N3O4S/c17-16(18,19)12-5-20-15(27-12)21-14(24)8-3-13(23)22(6-8)9-1-2-10-11(4-9)26-7-25-10/h1-2,4-5,8H,3,6-7H2,(H,20,21,24)
InChIKeyOKCWBVOTCVELKH-UHFFFAOYSA-N
XLogP2.88
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.35
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-oxo-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-oxo-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide (CID 163254863) is 1-(1,3-benzodioxol-5-yl)-5-oxo-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-5-oxo-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-5-oxo-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide is O=C(Nc1ncc(C(F)(F)F)s1)C1CC(=O)N(c2ccc3c(c2)OCO3)C1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-5-oxo-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide?
The InChIKey is OKCWBVOTCVELKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O4S/c17-16(18,19)12-5-20-15(27-12)21-14(24)8-3-13(23)22(6-8)9-1-2-10-11(4-9)26-7-25-10/h1-2,4-5,8H,3,6-7H2,(H,20,21,24).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-5-oxo-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide?
1-(1,3-benzodioxol-5-yl)-5-oxo-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide has a molecular weight of 399.35 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-5-oxo-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 163254863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).