1-[(3R)-3-[(5-bromo-2-chloro-3-pyridinyl)oxy]pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one

C13H13BrClF3N2O2 — CID 118037768

IUPAC1-[(3R)-3-[(5-bromo-2-chloro-3-pyridinyl)oxy]pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one
SMILESO=C(CCC(F)(F)F)N1CC[C@@H](Oc2cc(Br)cnc2Cl)C1
InChIInChI=1S/C13H13BrClF3N2O2/c14-8-5-10(12(15)19-6-8)22-9-2-4-20(7-9)11(21)1-3-13(16,17)18/h5-6,9H,1-4,7H2/t9-/m1/s1
InChIKeyUNDOSEXDFWLEOW-SECBINFHSA-N
MW401.61 g/mol
LogP3.82
Rot. Bonds4

About 1-[(3R)-3-[(5-bromo-2-chloro-3-pyridinyl)oxy]pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one

1-[(3R)-3-[(5-bromo-2-chloro-3-pyridinyl)oxy]pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one (PubChem CID 118037768) has the molecular formula C13H13BrClF3N2O2 and a molecular weight of 401.61 g/mol. Its IUPAC name is 1-[(3R)-3-[(5-bromo-2-chloro-3-pyridinyl)oxy]pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[(5-bromo-2-chloro-3-pyridinyl)oxy]pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one
PubChem CID118037768
Molecular FormulaC13H13BrClF3N2O2
Molecular Weight401.61 g/mol
Exact Mass399.98
IUPAC Name1-[(3R)-3-[(5-bromo-2-chloro-3-pyridinyl)oxy]pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one
SMILESO=C(CCC(F)(F)F)N1CC[C@@H](Oc2cc(Br)cnc2Cl)C1
InChIInChI=1S/C13H13BrClF3N2O2/c14-8-5-10(12(15)19-6-8)22-9-2-4-20(7-9)11(21)1-3-13(16,17)18/h5-6,9H,1-4,7H2/t9-/m1/s1
InChIKeyUNDOSEXDFWLEOW-SECBINFHSA-N
XLogP3.82
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.61
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-[3-[(5-bromopyrimidin-2-yl)oxymethyl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one
CID 138988271
1-[(3R)-3-[[2-chloro-5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 118037650
1-[4-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-4,4,4-trifluorobutan-1-one
CID 139022949
4,4,4-trifluoro-1-[4-[(5-methyl-2-pyridinyl)oxy]piperidin-1-yl]butan-1-one
CID 84600424
1-[(3S)-3-[(5-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 129417053
N-(5-bromo-2-chloro-3-pyridinyl)-4,4,4-trifluorobutanamide
CID 102979349
[(3R)-3-[[2-chloro-5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]-cyclobutylmethanone
CID 118037670
[(3S)-3-[[2-chloro-5-[(4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]-cyclopentylmethanone
CID 154069324
[(3R)-3-[[2-chloro-5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]-cyclopentylmethanone
CID 118037561
1-[(3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one
CID 129418139
1-[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-3-(3-chlorophenyl)propan-1-one
CID 122259026
[(3S)-3-[[2-chloro-5-[(4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]-(2,4-difluorophenyl)methanone
CID 154069330

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[(5-bromo-2-chloro-3-pyridinyl)oxy]pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-[(3R)-3-[(5-bromo-2-chloro-3-pyridinyl)oxy]pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one (CID 118037768) is 1-[(3R)-3-[(5-bromo-2-chloro-3-pyridinyl)oxy]pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-[(3R)-3-[(5-bromo-2-chloro-3-pyridinyl)oxy]pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-[(3R)-3-[(5-bromo-2-chloro-3-pyridinyl)oxy]pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one is O=C(CCC(F)(F)F)N1CC[C@@H](Oc2cc(Br)cnc2Cl)C1.
What is the InChIKey of 1-[(3R)-3-[(5-bromo-2-chloro-3-pyridinyl)oxy]pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one?
The InChIKey is UNDOSEXDFWLEOW-SECBINFHSA-N. The full InChI is InChI=1S/C13H13BrClF3N2O2/c14-8-5-10(12(15)19-6-8)22-9-2-4-20(7-9)11(21)1-3-13(16,17)18/h5-6,9H,1-4,7H2/t9-/m1/s1.
What are the key properties of 1-[(3R)-3-[(5-bromo-2-chloro-3-pyridinyl)oxy]pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one?
1-[(3R)-3-[(5-bromo-2-chloro-3-pyridinyl)oxy]pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one has a molecular weight of 401.61 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[(5-bromo-2-chloro-3-pyridinyl)oxy]pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 118037768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).