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

C12H18F2N4O2 — CID 154738864

IUPAC3,3-difluoro-1-[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]butan-1-one
SMILESCO[C@@H]1C[C@@H](c2n[nH]c(C)n2)N(C(=O)CC(C)(F)F)C1
InChIInChI=1S/C12H18F2N4O2/c1-7-15-11(17-16-7)9-4-8(20-3)6-18(9)10(19)5-12(2,13)14/h8-9H,4-6H2,1-3H3,(H,15,16,17)/t8-,9+/m1/s1
InChIKeyPHFRVOWZTVJDQR-BDAKNGLRSA-N
MW288.30 g/mol
LogP1.45
Rot. Bonds4

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

3,3-difluoro-1-[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]butan-1-one (PubChem CID 154738864) has the molecular formula C12H18F2N4O2 and a molecular weight of 288.30 g/mol. Its IUPAC name is 3,3-difluoro-1-[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name3,3-difluoro-1-[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]butan-1-one
PubChem CID154738864
Molecular FormulaC12H18F2N4O2
Molecular Weight288.30 g/mol
Exact Mass288.14
IUPAC Name3,3-difluoro-1-[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]butan-1-one
SMILESCO[C@@H]1C[C@@H](c2n[nH]c(C)n2)N(C(=O)CC(C)(F)F)C1
InChIInChI=1S/C12H18F2N4O2/c1-7-15-11(17-16-7)9-4-8(20-3)6-18(9)10(19)5-12(2,13)14/h8-9H,4-6H2,1-3H3,(H,15,16,17)/t8-,9+/m1/s1
InChIKeyPHFRVOWZTVJDQR-BDAKNGLRSA-N
XLogP1.45
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 71872383
3-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 71872348
3-methyl-5-{1-[(2,2,3,3-tetrafluoropropoxy)acetyl]pyrrolidin-2-yl}-1H-1,2,4-triazole
CID 90653545
(3R)-3-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 96512316
(3R)-3-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 96512317
(3S)-3-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 98775049
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
(4,4-difluoropyrrolidin-2-yl)-[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]methanone;dihydrochloride
CID 120352699
(4,4-difluoropyrrolidin-2-yl)-[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]methanone
CID 120352700
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

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 3,3-difluoro-1-[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]butan-1-one (CID 154738864) is 3,3-difluoro-1-[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 3,3-difluoro-1-[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 3,3-difluoro-1-[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]butan-1-one is CO[C@@H]1C[C@@H](c2n[nH]c(C)n2)N(C(=O)CC(C)(F)F)C1.
What is the InChIKey of 3,3-difluoro-1-[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]butan-1-one?
The InChIKey is PHFRVOWZTVJDQR-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H18F2N4O2/c1-7-15-11(17-16-7)9-4-8(20-3)6-18(9)10(19)5-12(2,13)14/h8-9H,4-6H2,1-3H3,(H,15,16,17)/t8-,9+/m1/s1.
What are the key properties of 3,3-difluoro-1-[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]butan-1-one?
3,3-difluoro-1-[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]butan-1-one has a molecular weight of 288.30 g/mol, XLogP of 1.45, 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-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 154738864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).