1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone

C11H15F3N4O3 — CID 128985202

IUPAC1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
SMILESCO[C@@H]1C[C@@H](c2ncn[nH]2)N(C(=O)COCC(F)(F)F)C1
InChIInChI=1S/C11H15F3N4O3/c1-20-7-2-8(10-15-6-16-17-10)18(3-7)9(19)4-21-5-11(12,13)14/h6-8H,2-5H2,1H3,(H,15,16,17)/t7-,8+/m1/s1
InChIKeyZLLQYNSTYKVDKE-SFYZADRCSA-N
MW308.26 g/mol
LogP0.67
Rot. Bonds5

About 1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone

1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone (PubChem CID 128985202) has the molecular formula C11H15F3N4O3 and a molecular weight of 308.26 g/mol. Its IUPAC name is 1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone.

Molecular Properties

Compound Name1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
PubChem CID128985202
Molecular FormulaC11H15F3N4O3
Molecular Weight308.26 g/mol
Exact Mass308.11
IUPAC Name1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
SMILESCO[C@@H]1C[C@@H](c2ncn[nH]2)N(C(=O)COCC(F)(F)F)C1
InChIInChI=1S/C11H15F3N4O3/c1-20-7-2-8(10-15-6-16-17-10)18(3-7)9(19)4-21-5-11(12,13)14/h6-8H,2-5H2,1H3,(H,15,16,17)/t7-,8+/m1/s1
InChIKeyZLLQYNSTYKVDKE-SFYZADRCSA-N
XLogP0.67
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-5-{1-[(2,2,3,3-tetrafluoropropoxy)acetyl]pyrrolidin-2-yl}-1H-1,2,4-triazole
CID 90653545
1-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone
CID 100067769
1-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone
CID 100067770
N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-2-(2,2,2-trifluoroethoxy)acetamide
CID 103711161
N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 103726053
5-[(2S,4R)-4-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]-1H-1,2,4-triazole
CID 128982791
5-[(2S,4R)-4-methoxy-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-1H-1,2,4-triazole
CID 128982849
3,3-difluoro-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]butan-1-one
CID 128985398
3,3,3-trifluoro-N-methyl-N-[[(2S,3S)-3-(1H-1,2,4-triazol-5-yl)oxolan-2-yl]methyl]propanamide
CID 132401549
2-fluoro-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-3-methylbut-2-en-1-one
CID 137865957
(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyrrolidine-1-carboxamide
CID 138000497
(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolidine-1-carboxamide
CID 138000498

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
The IUPAC name of 1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone (CID 128985202) is 1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone.
What is the SMILES notation for 1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
The canonical SMILES for 1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone is CO[C@@H]1C[C@@H](c2ncn[nH]2)N(C(=O)COCC(F)(F)F)C1.
What is the InChIKey of 1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
The InChIKey is ZLLQYNSTYKVDKE-SFYZADRCSA-N. The full InChI is InChI=1S/C11H15F3N4O3/c1-20-7-2-8(10-15-6-16-17-10)18(3-7)9(19)4-21-5-11(12,13)14/h6-8H,2-5H2,1H3,(H,15,16,17)/t7-,8+/m1/s1.
What are the key properties of 1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone has a molecular weight of 308.26 g/mol, XLogP of 0.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone is sourced from PubChem (CID 128985202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).