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

C22H22F3N3O — CID 45240609

IUPAC3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-[(2-fluoro-4-methoxyphenyl)methyl]piperidine
SMILESCOc1ccc(CN2CCCC(c3[nH]ncc3-c3c(F)cccc3F)C2)c(F)c1
InChIInChI=1S/C22H22F3N3O/c1-29-16-8-7-14(20(25)10-16)12-28-9-3-4-15(13-28)22-17(11-26-27-22)21-18(23)5-2-6-19(21)24/h2,5-8,10-11,15H,3-4,9,12-13H2,1H3,(H,26,27)
InChIKeyIGMCZKVDMFRXFZ-UHFFFAOYSA-N
MW401.43 g/mol
LogP4.88
Rot. Bonds5

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

3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-[(2-fluoro-4-methoxyphenyl)methyl]piperidine (PubChem CID 45240609) has the molecular formula C22H22F3N3O and a molecular weight of 401.43 g/mol. Its IUPAC name is 3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-[(2-fluoro-4-methoxyphenyl)methyl]piperidine.

Molecular Properties

Compound Name3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-[(2-fluoro-4-methoxyphenyl)methyl]piperidine
PubChem CID45240609
Molecular FormulaC22H22F3N3O
Molecular Weight401.43 g/mol
Exact Mass401.17
IUPAC Name3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-[(2-fluoro-4-methoxyphenyl)methyl]piperidine
SMILESCOc1ccc(CN2CCCC(c3[nH]ncc3-c3c(F)cccc3F)C2)c(F)c1
InChIInChI=1S/C22H22F3N3O/c1-29-16-8-7-14(20(25)10-16)12-28-9-3-4-15(13-28)22-17(11-26-27-22)21-18(23)5-2-6-19(21)24/h2,5-8,10-11,15H,3-4,9,12-13H2,1H3,(H,26,27)
InChIKeyIGMCZKVDMFRXFZ-UHFFFAOYSA-N
XLogP4.88
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine
CID 42479392
(3R)-3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-[(4-methoxyphenyl)methyl]piperidine
CID 42210375
1-[(2,4-difluorophenyl)methyl]-3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]piperidine
CID 45234631
3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-[(2-fluorophenyl)methyl]piperidine
CID 45218502
(3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidine
CID 29257242
(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine
CID 28667611
(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine
CID 26401758
(3R)-1-[(2,4-dimethoxyphenyl)methyl]-3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine
CID 42275447
3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-[(4-ethoxyphenyl)methyl]piperidine
CID 45194059
2-[[(3R)-3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-4-methoxyphenol
CID 42482527
(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]piperidine
CID 28738720
(3R)-3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-[(3-methoxyphenyl)methyl]piperidine
CID 42479446

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-[(2-fluoro-4-methoxyphenyl)methyl]piperidine?
The IUPAC name of 3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-[(2-fluoro-4-methoxyphenyl)methyl]piperidine (CID 45240609) is 3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-[(2-fluoro-4-methoxyphenyl)methyl]piperidine.
What is the SMILES notation for 3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-[(2-fluoro-4-methoxyphenyl)methyl]piperidine?
The canonical SMILES for 3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-[(2-fluoro-4-methoxyphenyl)methyl]piperidine is COc1ccc(CN2CCCC(c3[nH]ncc3-c3c(F)cccc3F)C2)c(F)c1.
What is the InChIKey of 3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-[(2-fluoro-4-methoxyphenyl)methyl]piperidine?
The InChIKey is IGMCZKVDMFRXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O/c1-29-16-8-7-14(20(25)10-16)12-28-9-3-4-15(13-28)22-17(11-26-27-22)21-18(23)5-2-6-19(21)24/h2,5-8,10-11,15H,3-4,9,12-13H2,1H3,(H,26,27).
What are the key properties of 3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-[(2-fluoro-4-methoxyphenyl)methyl]piperidine?
3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-[(2-fluoro-4-methoxyphenyl)methyl]piperidine has a molecular weight of 401.43 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-[(2-fluoro-4-methoxyphenyl)methyl]piperidine is sourced from PubChem (CID 45240609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).