3,3-difluoro-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]butan-1-one

C11H16F2N4O2 — CID 128985398

IUPAC3,3-difluoro-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]butan-1-one
SMILESCO[C@@H]1C[C@@H](c2ncn[nH]2)N(C(=O)CC(C)(F)F)C1
InChIInChI=1S/C11H16F2N4O2/c1-11(12,13)4-9(18)17-5-7(19-2)3-8(17)10-14-6-15-16-10/h6-8H,3-5H2,1-2H3,(H,14,15,16)/t7-,8+/m1/s1
InChIKeyJBUYBXZTYWEAOI-SFYZADRCSA-N
MW274.27 g/mol
LogP1.14
Rot. Bonds4

About 3,3-difluoro-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]butan-1-one

3,3-difluoro-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]butan-1-one (PubChem CID 128985398) has the molecular formula C11H16F2N4O2 and a molecular weight of 274.27 g/mol. Its IUPAC name is 3,3-difluoro-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name3,3-difluoro-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]butan-1-one
PubChem CID128985398
Molecular FormulaC11H16F2N4O2
Molecular Weight274.27 g/mol
Exact Mass274.12
IUPAC Name3,3-difluoro-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]butan-1-one
SMILESCO[C@@H]1C[C@@H](c2ncn[nH]2)N(C(=O)CC(C)(F)F)C1
InChIInChI=1S/C11H16F2N4O2/c1-11(12,13)4-9(18)17-5-7(19-2)3-8(17)10-14-6-15-16-10/h6-8H,3-5H2,1-2H3,(H,14,15,16)/t7-,8+/m1/s1
InChIKeyJBUYBXZTYWEAOI-SFYZADRCSA-N
XLogP1.14
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
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
1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 128985202
(4,4-difluorocyclohexyl)-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 128985293
2-fluoro-1-[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-3-methylbut-2-en-1-one
CID 128985356
2,2-difluoro-2-(1-hydroxycyclopentyl)-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanone
CID 128985467
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

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 3,3-difluoro-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]butan-1-one (CID 128985398) is 3,3-difluoro-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 3,3-difluoro-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 3,3-difluoro-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]butan-1-one is CO[C@@H]1C[C@@H](c2ncn[nH]2)N(C(=O)CC(C)(F)F)C1.
What is the InChIKey of 3,3-difluoro-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]butan-1-one?
The InChIKey is JBUYBXZTYWEAOI-SFYZADRCSA-N. The full InChI is InChI=1S/C11H16F2N4O2/c1-11(12,13)4-9(18)17-5-7(19-2)3-8(17)10-14-6-15-16-10/h6-8H,3-5H2,1-2H3,(H,14,15,16)/t7-,8+/m1/s1.
What are the key properties of 3,3-difluoro-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]butan-1-one?
3,3-difluoro-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]butan-1-one has a molecular weight of 274.27 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 128985398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).