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

C17H15F4N5O2 — CID 153366851

IUPAC[(3R,4S)-3-fluoro-1-(1,3,4-oxadiazol-2-yl)piperidin-4-yl]-[(3S)-3-(2,3,5-trifluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
SMILESO=C([C@@H]1CCN(c2nnco2)C[C@@H]1F)N1N=CC[C@H]1c1cc(F)cc(F)c1F
InChIInChI=1S/C17H15F4N5O2/c18-9-5-11(15(21)12(19)6-9)14-1-3-23-26(14)16(27)10-2-4-25(7-13(10)20)17-24-22-8-28-17/h3,5-6,8,10,13-14H,1-2,4,7H2/t10-,13+,14+/m1/s1
InChIKeyCWIAWOLVSBGMBR-SWHYSGLUSA-N
MW397.33 g/mol
LogP2.61
Rot. Bonds3

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

[(3R,4S)-3-fluoro-1-(1,3,4-oxadiazol-2-yl)piperidin-4-yl]-[(3S)-3-(2,3,5-trifluorophenyl)-3,4-dihydropyrazol-2-yl]methanone (PubChem CID 153366851) has the molecular formula C17H15F4N5O2 and a molecular weight of 397.33 g/mol. Its IUPAC name is [(3R,4S)-3-fluoro-1-(1,3,4-oxadiazol-2-yl)piperidin-4-yl]-[(3S)-3-(2,3,5-trifluorophenyl)-3,4-dihydropyrazol-2-yl]methanone.

Molecular Properties

Compound Name[(3R,4S)-3-fluoro-1-(1,3,4-oxadiazol-2-yl)piperidin-4-yl]-[(3S)-3-(2,3,5-trifluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
PubChem CID153366851
Molecular FormulaC17H15F4N5O2
Molecular Weight397.33 g/mol
Exact Mass397.12
IUPAC Name[(3R,4S)-3-fluoro-1-(1,3,4-oxadiazol-2-yl)piperidin-4-yl]-[(3S)-3-(2,3,5-trifluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
SMILESO=C([C@@H]1CCN(c2nnco2)C[C@@H]1F)N1N=CC[C@H]1c1cc(F)cc(F)c1F
InChIInChI=1S/C17H15F4N5O2/c18-9-5-11(15(21)12(19)6-9)14-1-3-23-26(14)16(27)10-2-4-25(7-13(10)20)17-24-22-8-28-17/h3,5-6,8,10,13-14H,1-2,4,7H2/t10-,13+,14+/m1/s1
InChIKeyCWIAWOLVSBGMBR-SWHYSGLUSA-N
XLogP2.61
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.33
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

6-[(3R,4S)-3-fluoro-4-[(3S)-3-(2,3,5-trifluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-N,N-dimethylpyrimidine-4-carboxamide
CID 151476644
[(3S,4R)-3-fluoropiperidin-4-yl]-[3-(2,3,5-trifluorophenyl)-3,4-dihydropyrazol-2-yl]methanone;hydrochloride
CID 153366966
[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[(3R,4S)-3-fluoro-1-(1,3,4-thiadiazol-2-yl)piperidin-4-yl]methanone
CID 153367028
6-[(3R,4S)-3-fluoro-4-[(3S)-3-(5-fluoro-3-pyridinyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide
CID 151970083
6-[(3R,4S)-3-fluoro-4-[(3S)-3-(3-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide
CID 152504394
tert-butyl (3S,4R)-4-[(3R)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-3-fluoropiperidine-1-carboxylate
CID 150109216
6-[(3R,4S)-4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-3-fluoropiperidin-1-yl]pyrimidine-4-carboxamide
CID 150959582
2-[4-[3-(2,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide
CID 134522227
2-[4-[(3S)-3-(2,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide
CID 134522224
[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]-[(3S,4R)-3-fluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]methanone
CID 155250730
[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-spiro[2.5]octan-7-ylmethanone
CID 167545486
6-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyridazine-3-carbonitrile
CID 134522007

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-fluoro-1-(1,3,4-oxadiazol-2-yl)piperidin-4-yl]-[(3S)-3-(2,3,5-trifluorophenyl)-3,4-dihydropyrazol-2-yl]methanone?
The IUPAC name of [(3R,4S)-3-fluoro-1-(1,3,4-oxadiazol-2-yl)piperidin-4-yl]-[(3S)-3-(2,3,5-trifluorophenyl)-3,4-dihydropyrazol-2-yl]methanone (CID 153366851) is [(3R,4S)-3-fluoro-1-(1,3,4-oxadiazol-2-yl)piperidin-4-yl]-[(3S)-3-(2,3,5-trifluorophenyl)-3,4-dihydropyrazol-2-yl]methanone.
What is the SMILES notation for [(3R,4S)-3-fluoro-1-(1,3,4-oxadiazol-2-yl)piperidin-4-yl]-[(3S)-3-(2,3,5-trifluorophenyl)-3,4-dihydropyrazol-2-yl]methanone?
The canonical SMILES for [(3R,4S)-3-fluoro-1-(1,3,4-oxadiazol-2-yl)piperidin-4-yl]-[(3S)-3-(2,3,5-trifluorophenyl)-3,4-dihydropyrazol-2-yl]methanone is O=C([C@@H]1CCN(c2nnco2)C[C@@H]1F)N1N=CC[C@H]1c1cc(F)cc(F)c1F.
What is the InChIKey of [(3R,4S)-3-fluoro-1-(1,3,4-oxadiazol-2-yl)piperidin-4-yl]-[(3S)-3-(2,3,5-trifluorophenyl)-3,4-dihydropyrazol-2-yl]methanone?
The InChIKey is CWIAWOLVSBGMBR-SWHYSGLUSA-N. The full InChI is InChI=1S/C17H15F4N5O2/c18-9-5-11(15(21)12(19)6-9)14-1-3-23-26(14)16(27)10-2-4-25(7-13(10)20)17-24-22-8-28-17/h3,5-6,8,10,13-14H,1-2,4,7H2/t10-,13+,14+/m1/s1.
What are the key properties of [(3R,4S)-3-fluoro-1-(1,3,4-oxadiazol-2-yl)piperidin-4-yl]-[(3S)-3-(2,3,5-trifluorophenyl)-3,4-dihydropyrazol-2-yl]methanone?
[(3R,4S)-3-fluoro-1-(1,3,4-oxadiazol-2-yl)piperidin-4-yl]-[(3S)-3-(2,3,5-trifluorophenyl)-3,4-dihydropyrazol-2-yl]methanone has a molecular weight of 397.33 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3-fluoro-1-(1,3,4-oxadiazol-2-yl)piperidin-4-yl]-[(3S)-3-(2,3,5-trifluorophenyl)-3,4-dihydropyrazol-2-yl]methanone is sourced from PubChem (CID 153366851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).