3-[4-(2,5-difluorophenyl)-1H-pyrazol-5-yl]-1-[(2,3,6-trifluorophenyl)methyl]piperidine

C21H18F5N3 — CID 45225734

IUPAC3-[4-(2,5-difluorophenyl)-1H-pyrazol-5-yl]-1-[(2,3,6-trifluorophenyl)methyl]piperidine
SMILESFc1ccc(F)c(-c2cn[nH]c2C2CCCN(Cc3c(F)ccc(F)c3F)C2)c1
InChIInChI=1S/C21H18F5N3/c22-13-3-4-17(23)14(8-13)15-9-27-28-21(15)12-2-1-7-29(10-12)11-16-18(24)5-6-19(25)20(16)26/h3-6,8-9,12H,1-2,7,10-11H2,(H,27,28)
InChIKeyMHWZWDPCWAQUKW-UHFFFAOYSA-N
MW407.39 g/mol
LogP5.15
Rot. Bonds4

About 3-[4-(2,5-difluorophenyl)-1H-pyrazol-5-yl]-1-[(2,3,6-trifluorophenyl)methyl]piperidine

3-[4-(2,5-difluorophenyl)-1H-pyrazol-5-yl]-1-[(2,3,6-trifluorophenyl)methyl]piperidine (PubChem CID 45225734) has the molecular formula C21H18F5N3 and a molecular weight of 407.39 g/mol. Its IUPAC name is 3-[4-(2,5-difluorophenyl)-1H-pyrazol-5-yl]-1-[(2,3,6-trifluorophenyl)methyl]piperidine.

Molecular Properties

Compound Name3-[4-(2,5-difluorophenyl)-1H-pyrazol-5-yl]-1-[(2,3,6-trifluorophenyl)methyl]piperidine
PubChem CID45225734
Molecular FormulaC21H18F5N3
Molecular Weight407.39 g/mol
Exact Mass407.14
IUPAC Name3-[4-(2,5-difluorophenyl)-1H-pyrazol-5-yl]-1-[(2,3,6-trifluorophenyl)methyl]piperidine
SMILESFc1ccc(F)c(-c2cn[nH]c2C2CCCN(Cc3c(F)ccc(F)c3F)C2)c1
InChIInChI=1S/C21H18F5N3/c22-13-3-4-17(23)14(8-13)15-9-27-28-21(15)12-2-1-7-29(10-12)11-16-18(24)5-6-19(25)20(16)26/h3-6,8-9,12H,1-2,7,10-11H2,(H,27,28)
InChIKeyMHWZWDPCWAQUKW-UHFFFAOYSA-N
XLogP5.15
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.39
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(2,5-difluorophenyl)-1H-pyrazol-5-yl]-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidine
CID 45171512
(3S)-1-[(2,6-difluorophenyl)methyl]-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine
CID 26401706
2-[[(3R)-3-[4-(2,5-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-6-methoxyphenol
CID 42472821
2-[[3-[4-(2,5-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-6-methoxyphenol
CID 45228936
2-[2-[[3-[4-(2,5-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrol-1-yl]-1,3-thiazole
CID 45205117
1-[(2,4-difluorophenyl)methyl]-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine
CID 45216943
2-[[3-[4-(2,4-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]phenol
CID 45168258
1-[(2,4-difluorophenyl)methyl]-3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]piperidine
CID 45234631
(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine
CID 26401758
(3S)-3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-[(4-methylphenyl)methyl]piperidine
CID 42479334
(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine
CID 28667611
(3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine
CID 42479392

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,5-difluorophenyl)-1H-pyrazol-5-yl]-1-[(2,3,6-trifluorophenyl)methyl]piperidine?
The IUPAC name of 3-[4-(2,5-difluorophenyl)-1H-pyrazol-5-yl]-1-[(2,3,6-trifluorophenyl)methyl]piperidine (CID 45225734) is 3-[4-(2,5-difluorophenyl)-1H-pyrazol-5-yl]-1-[(2,3,6-trifluorophenyl)methyl]piperidine.
What is the SMILES notation for 3-[4-(2,5-difluorophenyl)-1H-pyrazol-5-yl]-1-[(2,3,6-trifluorophenyl)methyl]piperidine?
The canonical SMILES for 3-[4-(2,5-difluorophenyl)-1H-pyrazol-5-yl]-1-[(2,3,6-trifluorophenyl)methyl]piperidine is Fc1ccc(F)c(-c2cn[nH]c2C2CCCN(Cc3c(F)ccc(F)c3F)C2)c1.
What is the InChIKey of 3-[4-(2,5-difluorophenyl)-1H-pyrazol-5-yl]-1-[(2,3,6-trifluorophenyl)methyl]piperidine?
The InChIKey is MHWZWDPCWAQUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F5N3/c22-13-3-4-17(23)14(8-13)15-9-27-28-21(15)12-2-1-7-29(10-12)11-16-18(24)5-6-19(25)20(16)26/h3-6,8-9,12H,1-2,7,10-11H2,(H,27,28).
What are the key properties of 3-[4-(2,5-difluorophenyl)-1H-pyrazol-5-yl]-1-[(2,3,6-trifluorophenyl)methyl]piperidine?
3-[4-(2,5-difluorophenyl)-1H-pyrazol-5-yl]-1-[(2,3,6-trifluorophenyl)methyl]piperidine has a molecular weight of 407.39 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,5-difluorophenyl)-1H-pyrazol-5-yl]-1-[(2,3,6-trifluorophenyl)methyl]piperidine is sourced from PubChem (CID 45225734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).