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

C10H12F3N5O3 — CID 83090303

IUPACN-(3-methoxy-1H-1,2,4-triazol-5-yl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
SMILESCOc1n[nH]c(NC(=O)C2CC(=O)N(CC(F)(F)F)C2)n1
InChIInChI=1S/C10H12F3N5O3/c1-21-9-15-8(16-17-9)14-7(20)5-2-6(19)18(3-5)4-10(11,12)13/h5H,2-4H2,1H3,(H2,14,15,16,17,20)
InChIKeyVHQSZSWPVUVSFC-UHFFFAOYSA-N
MW307.23 g/mol
LogP0.16
Rot. Bonds4

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

N-(3-methoxy-1H-1,2,4-triazol-5-yl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide (PubChem CID 83090303) has the molecular formula C10H12F3N5O3 and a molecular weight of 307.23 g/mol. Its IUPAC name is N-(3-methoxy-1H-1,2,4-triazol-5-yl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(3-methoxy-1H-1,2,4-triazol-5-yl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
PubChem CID83090303
Molecular FormulaC10H12F3N5O3
Molecular Weight307.23 g/mol
Exact Mass307.09
IUPAC NameN-(3-methoxy-1H-1,2,4-triazol-5-yl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
SMILESCOc1n[nH]c(NC(=O)C2CC(=O)N(CC(F)(F)F)C2)n1
InChIInChI=1S/C10H12F3N5O3/c1-21-9-15-8(16-17-9)14-7(20)5-2-6(19)18(3-5)4-10(11,12)13/h5H,2-4H2,1H3,(H2,14,15,16,17,20)
InChIKeyVHQSZSWPVUVSFC-UHFFFAOYSA-N
XLogP0.16
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.23
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxy-1H-1,2,4-triazol-5-yl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-(3-methoxy-1H-1,2,4-triazol-5-yl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide (CID 83090303) is N-(3-methoxy-1H-1,2,4-triazol-5-yl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-(3-methoxy-1H-1,2,4-triazol-5-yl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-(3-methoxy-1H-1,2,4-triazol-5-yl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide is COc1n[nH]c(NC(=O)C2CC(=O)N(CC(F)(F)F)C2)n1.
What is the InChIKey of N-(3-methoxy-1H-1,2,4-triazol-5-yl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The InChIKey is VHQSZSWPVUVSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N5O3/c1-21-9-15-8(16-17-9)14-7(20)5-2-6(19)18(3-5)4-10(11,12)13/h5H,2-4H2,1H3,(H2,14,15,16,17,20).
What are the key properties of N-(3-methoxy-1H-1,2,4-triazol-5-yl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
N-(3-methoxy-1H-1,2,4-triazol-5-yl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide has a molecular weight of 307.23 g/mol, XLogP of 0.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxy-1H-1,2,4-triazol-5-yl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 83090303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).