5-oxo-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide

C11H14F3N5O2 — CID 64548398

IUPAC5-oxo-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
SMILESO=C(NCCc1ncn[nH]1)C1CC(=O)N(CC(F)(F)F)C1
InChIInChI=1S/C11H14F3N5O2/c12-11(13,14)5-19-4-7(3-9(19)20)10(21)15-2-1-8-16-6-17-18-8/h6-7H,1-5H2,(H,15,21)(H,16,17,18)
InChIKeyMOQIUCSIQRJJKP-UHFFFAOYSA-N
MW305.26 g/mol
LogP-0.13
Rot. Bonds5

About 5-oxo-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide

5-oxo-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide (PubChem CID 64548398) has the molecular formula C11H14F3N5O2 and a molecular weight of 305.26 g/mol. Its IUPAC name is 5-oxo-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name5-oxo-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
PubChem CID64548398
Molecular FormulaC11H14F3N5O2
Molecular Weight305.26 g/mol
Exact Mass305.11
IUPAC Name5-oxo-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
SMILESO=C(NCCc1ncn[nH]1)C1CC(=O)N(CC(F)(F)F)C1
InChIInChI=1S/C11H14F3N5O2/c12-11(13,14)5-19-4-7(3-9(19)20)10(21)15-2-1-8-16-6-17-18-8/h6-7H,1-5H2,(H,15,21)(H,16,17,18)
InChIKeyMOQIUCSIQRJJKP-UHFFFAOYSA-N
XLogP-0.13
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-oxo-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The IUPAC name of 5-oxo-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide (CID 64548398) is 5-oxo-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 5-oxo-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for 5-oxo-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide is O=C(NCCc1ncn[nH]1)C1CC(=O)N(CC(F)(F)F)C1.
What is the InChIKey of 5-oxo-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The InChIKey is MOQIUCSIQRJJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N5O2/c12-11(13,14)5-19-4-7(3-9(19)20)10(21)15-2-1-8-16-6-17-18-8/h6-7H,1-5H2,(H,15,21)(H,16,17,18).
What are the key properties of 5-oxo-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
5-oxo-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide has a molecular weight of 305.26 g/mol, XLogP of -0.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 64548398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).