[(3R)-3-anilinopyrrolidin-1-yl]-[(5R)-3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone

C20H19F2N3O2 — CID 99807281

IUPAC[(3R)-3-anilinopyrrolidin-1-yl]-[(5R)-3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone
SMILESO=C([C@H]1CC(c2cc(F)ccc2F)=NO1)N1CC[C@@H](Nc2ccccc2)C1
InChIInChI=1S/C20H19F2N3O2/c21-13-6-7-17(22)16(10-13)18-11-19(27-24-18)20(26)25-9-8-15(12-25)23-14-4-2-1-3-5-14/h1-7,10,15,19,23H,8-9,11-12H2/t15-,19-/m1/s1
InChIKeyKAQZKUVWGVOKLL-DNVCBOLYSA-N
MW371.39 g/mol
LogP3.17
Rot. Bonds4

About [(3R)-3-anilinopyrrolidin-1-yl]-[(5R)-3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone

[(3R)-3-anilinopyrrolidin-1-yl]-[(5R)-3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone (PubChem CID 99807281) has the molecular formula C20H19F2N3O2 and a molecular weight of 371.39 g/mol. Its IUPAC name is [(3R)-3-anilinopyrrolidin-1-yl]-[(5R)-3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-anilinopyrrolidin-1-yl]-[(5R)-3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone
PubChem CID99807281
Molecular FormulaC20H19F2N3O2
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Name[(3R)-3-anilinopyrrolidin-1-yl]-[(5R)-3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone
SMILESO=C([C@H]1CC(c2cc(F)ccc2F)=NO1)N1CC[C@@H](Nc2ccccc2)C1
InChIInChI=1S/C20H19F2N3O2/c21-13-6-7-17(22)16(10-13)18-11-19(27-24-18)20(26)25-9-8-15(12-25)23-14-4-2-1-3-5-14/h1-7,10,15,19,23H,8-9,11-12H2/t15-,19-/m1/s1
InChIKeyKAQZKUVWGVOKLL-DNVCBOLYSA-N
XLogP3.17
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 110026520
[(2R)-2-cyclobutylpyrrolidin-1-yl]-[(5R)-3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone
CID 99807284
(5R)-3-(2,5-difluorophenyl)-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 95171621
[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 42816767
(3-anilinopyrrolidin-1-yl)-cyclopropylmethanone
CID 134813424
(5S)-3-(2,5-difluorophenyl)-N-(2,4-difluoro-6-phenylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 99807177
[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(2-methylanilino)piperidin-1-yl]methanone
CID 52538133
(5R)-3-(2,5-difluorophenyl)-N-(1-ethylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 95623071
(3-anilinopiperidin-1-yl)-(5-chloro-2-fluorophenyl)methanone
CID 45192484
3-anilino-N-[3-(cyclopropylsulfamoyl)-4-fluorophenyl]pyrrolidine-1-carboxamide
CID 75400069
2-[4-[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazin-1-yl]-N-propylacetamide
CID 55669149
(5R)-3-(2,5-difluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 99807157

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-anilinopyrrolidin-1-yl]-[(5R)-3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone?
The IUPAC name of [(3R)-3-anilinopyrrolidin-1-yl]-[(5R)-3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone (CID 99807281) is [(3R)-3-anilinopyrrolidin-1-yl]-[(5R)-3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone.
What is the SMILES notation for [(3R)-3-anilinopyrrolidin-1-yl]-[(5R)-3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone?
The canonical SMILES for [(3R)-3-anilinopyrrolidin-1-yl]-[(5R)-3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone is O=C([C@H]1CC(c2cc(F)ccc2F)=NO1)N1CC[C@@H](Nc2ccccc2)C1.
What is the InChIKey of [(3R)-3-anilinopyrrolidin-1-yl]-[(5R)-3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone?
The InChIKey is KAQZKUVWGVOKLL-DNVCBOLYSA-N. The full InChI is InChI=1S/C20H19F2N3O2/c21-13-6-7-17(22)16(10-13)18-11-19(27-24-18)20(26)25-9-8-15(12-25)23-14-4-2-1-3-5-14/h1-7,10,15,19,23H,8-9,11-12H2/t15-,19-/m1/s1.
What are the key properties of [(3R)-3-anilinopyrrolidin-1-yl]-[(5R)-3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone?
[(3R)-3-anilinopyrrolidin-1-yl]-[(5R)-3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone has a molecular weight of 371.39 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-anilinopyrrolidin-1-yl]-[(5R)-3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone is sourced from PubChem (CID 99807281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).