[(3R)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[(3R,4S)-3-fluoro-1-(1,3,4-oxadiazol-2-yl)piperidin-4-yl]methanone

C17H16F3N5O2 — CID 149453057

IUPAC[(3R)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[(3R,4S)-3-fluoro-1-(1,3,4-oxadiazol-2-yl)piperidin-4-yl]methanone
SMILESO=C([C@@H]1CCN(c2nnco2)C[C@@H]1F)N1N=CC[C@@H]1c1cc(F)cc(F)c1
InChIInChI=1S/C17H16F3N5O2/c18-11-5-10(6-12(19)7-11)15-1-3-22-25(15)16(26)13-2-4-24(8-14(13)20)17-23-21-9-27-17/h3,5-7,9,13-15H,1-2,4,8H2/t13-,14+,15-/m1/s1
InChIKeyYYABFGRVFHMTIN-QLFBSQMISA-N
MW379.34 g/mol
LogP2.47
Rot. Bonds3

About [(3R)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[(3R,4S)-3-fluoro-1-(1,3,4-oxadiazol-2-yl)piperidin-4-yl]methanone

[(3R)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[(3R,4S)-3-fluoro-1-(1,3,4-oxadiazol-2-yl)piperidin-4-yl]methanone (PubChem CID 149453057) has the molecular formula C17H16F3N5O2 and a molecular weight of 379.34 g/mol. Its IUPAC name is [(3R)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[(3R,4S)-3-fluoro-1-(1,3,4-oxadiazol-2-yl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[(3R,4S)-3-fluoro-1-(1,3,4-oxadiazol-2-yl)piperidin-4-yl]methanone
PubChem CID149453057
Molecular FormulaC17H16F3N5O2
Molecular Weight379.34 g/mol
Exact Mass379.13
IUPAC Name[(3R)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[(3R,4S)-3-fluoro-1-(1,3,4-oxadiazol-2-yl)piperidin-4-yl]methanone
SMILESO=C([C@@H]1CCN(c2nnco2)C[C@@H]1F)N1N=CC[C@@H]1c1cc(F)cc(F)c1
InChIInChI=1S/C17H16F3N5O2/c18-11-5-10(6-12(19)7-11)15-1-3-22-25(15)16(26)13-2-4-24(8-14(13)20)17-23-21-9-27-17/h3,5-7,9,13-15H,1-2,4,8H2/t13-,14+,15-/m1/s1
InChIKeyYYABFGRVFHMTIN-QLFBSQMISA-N
XLogP2.47
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[(3R,4S)-3-fluoro-1-(1,3,4-oxadiazol-2-yl)piperidin-4-yl]methanone?
The IUPAC name of [(3R)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[(3R,4S)-3-fluoro-1-(1,3,4-oxadiazol-2-yl)piperidin-4-yl]methanone (CID 149453057) is [(3R)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[(3R,4S)-3-fluoro-1-(1,3,4-oxadiazol-2-yl)piperidin-4-yl]methanone.
What is the SMILES notation for [(3R)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[(3R,4S)-3-fluoro-1-(1,3,4-oxadiazol-2-yl)piperidin-4-yl]methanone?
The canonical SMILES for [(3R)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[(3R,4S)-3-fluoro-1-(1,3,4-oxadiazol-2-yl)piperidin-4-yl]methanone is O=C([C@@H]1CCN(c2nnco2)C[C@@H]1F)N1N=CC[C@@H]1c1cc(F)cc(F)c1.
What is the InChIKey of [(3R)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[(3R,4S)-3-fluoro-1-(1,3,4-oxadiazol-2-yl)piperidin-4-yl]methanone?
The InChIKey is YYABFGRVFHMTIN-QLFBSQMISA-N. The full InChI is InChI=1S/C17H16F3N5O2/c18-11-5-10(6-12(19)7-11)15-1-3-22-25(15)16(26)13-2-4-24(8-14(13)20)17-23-21-9-27-17/h3,5-7,9,13-15H,1-2,4,8H2/t13-,14+,15-/m1/s1.
What are the key properties of [(3R)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[(3R,4S)-3-fluoro-1-(1,3,4-oxadiazol-2-yl)piperidin-4-yl]methanone?
[(3R)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[(3R,4S)-3-fluoro-1-(1,3,4-oxadiazol-2-yl)piperidin-4-yl]methanone has a molecular weight of 379.34 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[(3R,4S)-3-fluoro-1-(1,3,4-oxadiazol-2-yl)piperidin-4-yl]methanone is sourced from PubChem (CID 149453057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).