1-[5-[2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]-2-fluorophenyl]piperidine

C22H19F8N3 — CID 118432146

IUPAC1-[5-[2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]-2-fluorophenyl]piperidine
SMILESFc1ccc(N2N=C(C(F)(F)C(F)(F)F)CC2c2ccc(F)c(N3CCCCC3)c2)c(F)c1
InChIInChI=1S/C22H19F8N3/c23-14-5-7-17(16(25)11-14)33-18(12-20(31-33)21(26,27)22(28,29)30)13-4-6-15(24)19(10-13)32-8-2-1-3-9-32/h4-7,10-11,18H,1-3,8-9,12H2
InChIKeyJOBDVCRXGSJFHC-UHFFFAOYSA-N
MW477.40 g/mol
LogP6.60
Rot. Bonds4

About 1-[5-[2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]-2-fluorophenyl]piperidine

1-[5-[2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]-2-fluorophenyl]piperidine (PubChem CID 118432146) has the molecular formula C22H19F8N3 and a molecular weight of 477.40 g/mol. Its IUPAC name is 1-[5-[2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]-2-fluorophenyl]piperidine.

Molecular Properties

Compound Name1-[5-[2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]-2-fluorophenyl]piperidine
PubChem CID118432146
Molecular FormulaC22H19F8N3
Molecular Weight477.40 g/mol
Exact Mass477.15
IUPAC Name1-[5-[2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]-2-fluorophenyl]piperidine
SMILESFc1ccc(N2N=C(C(F)(F)C(F)(F)F)CC2c2ccc(F)c(N3CCCCC3)c2)c(F)c1
InChIInChI=1S/C22H19F8N3/c23-14-5-7-17(16(25)11-14)33-18(12-20(31-33)21(26,27)22(28,29)30)13-4-6-15(24)19(10-13)32-8-2-1-3-9-32/h4-7,10-11,18H,1-3,8-9,12H2
InChIKeyJOBDVCRXGSJFHC-UHFFFAOYSA-N
XLogP6.60
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.40
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1H-Pyrazole, 4,5-dihydro-1,3,5-triphenyl-
CID 95937
3-Methyl-1,5-diphenyl-4,5-dihydro-1H-pyrazole
CID 616784
1-Phenethyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 2845594
1-(3-Trifluoromethylphenyl)-4-(4-phenylbutyl)piperazine
CID 15723885
4-(4,5-Dihydro-1,3-diphenyl-1H-pyrazol-5-yl)-N,N-dimethylbenzenamine
CID 2729182
1H-Pyrazole, 4,5-dihydro-5-(4-methylphenyl)-1,3-diphenyl-
CID 2729183
1H-Pyrazole, 4,5-dihydro-3-(4-methylphenyl)-1,5-diphenyl-
CID 2729179
4-(2,3-diphenyl-3,4-dihydropyrazol-5-yl)-N,N-dimethylaniline
CID 3284345
1,5-Diphenyl-3-styryl-2-pyrazoline
CID 5379000
3-(4-fluorophenyl)-5-[(E)-2-(4-fluorophenyl)vinyl]-2-phenyl-3,4-dihydropyrazole
CID 5958174
1H-pyrazole, 4,5-dihydro-5-(4-methylphenyl)-3-[2-(4-methylphenyl)ethenyl]-1-phenyl-
CID 5793012
5-Phenyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole
CID 156601233

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]-2-fluorophenyl]piperidine?
The IUPAC name of 1-[5-[2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]-2-fluorophenyl]piperidine (CID 118432146) is 1-[5-[2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]-2-fluorophenyl]piperidine.
What is the SMILES notation for 1-[5-[2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]-2-fluorophenyl]piperidine?
The canonical SMILES for 1-[5-[2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]-2-fluorophenyl]piperidine is Fc1ccc(N2N=C(C(F)(F)C(F)(F)F)CC2c2ccc(F)c(N3CCCCC3)c2)c(F)c1.
What is the InChIKey of 1-[5-[2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]-2-fluorophenyl]piperidine?
The InChIKey is JOBDVCRXGSJFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F8N3/c23-14-5-7-17(16(25)11-14)33-18(12-20(31-33)21(26,27)22(28,29)30)13-4-6-15(24)19(10-13)32-8-2-1-3-9-32/h4-7,10-11,18H,1-3,8-9,12H2.
What are the key properties of 1-[5-[2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]-2-fluorophenyl]piperidine?
1-[5-[2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]-2-fluorophenyl]piperidine has a molecular weight of 477.40 g/mol, XLogP of 6.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]-2-fluorophenyl]piperidine is sourced from PubChem (CID 118432146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).