[(3S,4R)-3-fluoropiperidin-4-yl]-[3-(2,3,5-trifluorophenyl)-3,4-dihydropyrazol-2-yl]methanone;hydrochloride

C15H16ClF4N3O — CID 153366966

IUPAC[(3S,4R)-3-fluoropiperidin-4-yl]-[3-(2,3,5-trifluorophenyl)-3,4-dihydropyrazol-2-yl]methanone;hydrochloride
SMILESCl.O=C([C@H]1CCNC[C@H]1F)N1N=CCC1c1cc(F)cc(F)c1F
InChIInChI=1S/C15H15F4N3O.ClH/c16-8-5-10(14(19)11(17)6-8)13-2-4-21-22(13)15(23)9-1-3-20-7-12(9)18;/h4-6,9,12-13,20H,1-3,7H2;1H/t9-,12+,13?;/m0./s1
InChIKeyIIBODVCBKUNUFF-HTRYBPDISA-N
MW365.76 g/mol
LogP2.73
Rot. Bonds2

About [(3S,4R)-3-fluoropiperidin-4-yl]-[3-(2,3,5-trifluorophenyl)-3,4-dihydropyrazol-2-yl]methanone;hydrochloride

[(3S,4R)-3-fluoropiperidin-4-yl]-[3-(2,3,5-trifluorophenyl)-3,4-dihydropyrazol-2-yl]methanone;hydrochloride (PubChem CID 153366966) has the molecular formula C15H16ClF4N3O and a molecular weight of 365.76 g/mol. Its IUPAC name is [(3S,4R)-3-fluoropiperidin-4-yl]-[3-(2,3,5-trifluorophenyl)-3,4-dihydropyrazol-2-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[(3S,4R)-3-fluoropiperidin-4-yl]-[3-(2,3,5-trifluorophenyl)-3,4-dihydropyrazol-2-yl]methanone;hydrochloride
PubChem CID153366966
Molecular FormulaC15H16ClF4N3O
Molecular Weight365.76 g/mol
Exact Mass365.09
IUPAC Name[(3S,4R)-3-fluoropiperidin-4-yl]-[3-(2,3,5-trifluorophenyl)-3,4-dihydropyrazol-2-yl]methanone;hydrochloride
SMILESCl.O=C([C@H]1CCNC[C@H]1F)N1N=CCC1c1cc(F)cc(F)c1F
InChIInChI=1S/C15H15F4N3O.ClH/c16-8-5-10(14(19)11(17)6-8)13-2-4-21-22(13)15(23)9-1-3-20-7-12(9)18;/h4-6,9,12-13,20H,1-3,7H2;1H/t9-,12+,13?;/m0./s1
InChIKeyIIBODVCBKUNUFF-HTRYBPDISA-N
XLogP2.73
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.76
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-fluoropiperidin-4-yl]-[3-(2,3,5-trifluorophenyl)-3,4-dihydropyrazol-2-yl]methanone;hydrochloride?
The IUPAC name of [(3S,4R)-3-fluoropiperidin-4-yl]-[3-(2,3,5-trifluorophenyl)-3,4-dihydropyrazol-2-yl]methanone;hydrochloride (CID 153366966) is [(3S,4R)-3-fluoropiperidin-4-yl]-[3-(2,3,5-trifluorophenyl)-3,4-dihydropyrazol-2-yl]methanone;hydrochloride.
What is the SMILES notation for [(3S,4R)-3-fluoropiperidin-4-yl]-[3-(2,3,5-trifluorophenyl)-3,4-dihydropyrazol-2-yl]methanone;hydrochloride?
The canonical SMILES for [(3S,4R)-3-fluoropiperidin-4-yl]-[3-(2,3,5-trifluorophenyl)-3,4-dihydropyrazol-2-yl]methanone;hydrochloride is Cl.O=C([C@H]1CCNC[C@H]1F)N1N=CCC1c1cc(F)cc(F)c1F.
What is the InChIKey of [(3S,4R)-3-fluoropiperidin-4-yl]-[3-(2,3,5-trifluorophenyl)-3,4-dihydropyrazol-2-yl]methanone;hydrochloride?
The InChIKey is IIBODVCBKUNUFF-HTRYBPDISA-N. The full InChI is InChI=1S/C15H15F4N3O.ClH/c16-8-5-10(14(19)11(17)6-8)13-2-4-21-22(13)15(23)9-1-3-20-7-12(9)18;/h4-6,9,12-13,20H,1-3,7H2;1H/t9-,12+,13?;/m0./s1.
What are the key properties of [(3S,4R)-3-fluoropiperidin-4-yl]-[3-(2,3,5-trifluorophenyl)-3,4-dihydropyrazol-2-yl]methanone;hydrochloride?
[(3S,4R)-3-fluoropiperidin-4-yl]-[3-(2,3,5-trifluorophenyl)-3,4-dihydropyrazol-2-yl]methanone;hydrochloride has a molecular weight of 365.76 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-fluoropiperidin-4-yl]-[3-(2,3,5-trifluorophenyl)-3,4-dihydropyrazol-2-yl]methanone;hydrochloride is sourced from PubChem (CID 153366966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).