1-[4-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone

C27H23F4N5O — CID 54597251

IUPAC1-[4-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1ccccc1C(F)(F)F)N1CCC(c2cc(-c3ccc(F)cc3)nn2-c2ncccn2)CC1
InChIInChI=1S/C27H23F4N5O/c28-21-8-6-18(7-9-21)23-17-24(36(34-23)26-32-12-3-13-33-26)19-10-14-35(15-11-19)25(37)16-20-4-1-2-5-22(20)27(29,30)31/h1-9,12-13,17,19H,10-11,14-16H2
InChIKeyIEQIYRCSZYJNMV-UHFFFAOYSA-N
MW509.51 g/mol
LogP5.44
Rot. Bonds5

About 1-[4-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone

1-[4-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone (PubChem CID 54597251) has the molecular formula C27H23F4N5O and a molecular weight of 509.51 g/mol. Its IUPAC name is 1-[4-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
PubChem CID54597251
Molecular FormulaC27H23F4N5O
Molecular Weight509.51 g/mol
Exact Mass509.18
IUPAC Name1-[4-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1ccccc1C(F)(F)F)N1CCC(c2cc(-c3ccc(F)cc3)nn2-c2ncccn2)CC1
InChIInChI=1S/C27H23F4N5O/c28-21-8-6-18(7-9-21)23-17-24(36(34-23)26-32-12-3-13-33-26)19-10-14-35(15-11-19)25(37)16-20-4-1-2-5-22(20)27(29,30)31/h1-9,12-13,17,19H,10-11,14-16H2
InChIKeyIEQIYRCSZYJNMV-UHFFFAOYSA-N
XLogP5.44
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.51
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S)-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-naphthalen-2-ylmethanone
CID 118471483
Piperidinyl triazole derivative 3
CID 54597250
Piperidinyl triazole derivative 2
CID 68212658
2-(3,5-bis(trifluoromethyl)phenyl)-N,2-dimethyl-N-(2-(4-methylpiperazin-1-yl)-4-o-tolylpyrimidin-5-yl)propanamide
CID 9873032
[3-(5-Methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-naphthalen-2-ylmethanone
CID 118470985
[3,3-Difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-naphthalen-2-ylmethanone
CID 118471136
US10513523, Example 172
CID 122656081
US10513523, Example 190
CID 122656171
N-[(3S,4R)-3-fluoro-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-N-methyl-2-[4-(tetrazol-1-yl)phenyl]acetamide
CID 70689387
N-[(3S,4R)-3-fluoro-1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]-N-methyl-2-[4-(tetrazol-1-yl)phenyl]acetamide
CID 70695705
2-Methyl-4-(trifluoromethyl)-5,8-dihydro-8-[[6-[2-(1H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7(6H)-one
CID 9981978
N-[3-[3-(2-anilinopyrimidin-4-yl)pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide
CID 44528945

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[4-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone (CID 54597251) is 1-[4-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[4-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone is O=C(Cc1ccccc1C(F)(F)F)N1CCC(c2cc(-c3ccc(F)cc3)nn2-c2ncccn2)CC1.
What is the InChIKey of 1-[4-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone?
The InChIKey is IEQIYRCSZYJNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F4N5O/c28-21-8-6-18(7-9-21)23-17-24(36(34-23)26-32-12-3-13-33-26)19-10-14-35(15-11-19)25(37)16-20-4-1-2-5-22(20)27(29,30)31/h1-9,12-13,17,19H,10-11,14-16H2.
What are the key properties of 1-[4-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone?
1-[4-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone has a molecular weight of 509.51 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 54597251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).