2-(2,6-difluorophenyl)-1-[4-[2-methyl-5-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-4-yl]piperidin-1-yl]ethanone

C20H20F5N3O2 — CID 90101452

IUPAC2-(2,6-difluorophenyl)-1-[4-[2-methyl-5-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-4-yl]piperidin-1-yl]ethanone
SMILESCc1ncc(C(O)C(F)(F)F)c(C2CCN(C(=O)Cc3c(F)cccc3F)CC2)n1
InChIInChI=1S/C20H20F5N3O2/c1-11-26-10-14(19(30)20(23,24)25)18(27-11)12-5-7-28(8-6-12)17(29)9-13-15(21)3-2-4-16(13)22/h2-4,10,12,19,30H,5-9H2,1H3
InChIKeyIYMCWYQHLRYVMK-UHFFFAOYSA-N
MW429.39 g/mol
LogP3.61
Rot. Bonds4

About 2-(2,6-difluorophenyl)-1-[4-[2-methyl-5-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-4-yl]piperidin-1-yl]ethanone

2-(2,6-difluorophenyl)-1-[4-[2-methyl-5-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-4-yl]piperidin-1-yl]ethanone (PubChem CID 90101452) has the molecular formula C20H20F5N3O2 and a molecular weight of 429.39 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-1-[4-[2-methyl-5-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-4-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-1-[4-[2-methyl-5-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-4-yl]piperidin-1-yl]ethanone
PubChem CID90101452
Molecular FormulaC20H20F5N3O2
Molecular Weight429.39 g/mol
Exact Mass429.15
IUPAC Name2-(2,6-difluorophenyl)-1-[4-[2-methyl-5-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-4-yl]piperidin-1-yl]ethanone
SMILESCc1ncc(C(O)C(F)(F)F)c(C2CCN(C(=O)Cc3c(F)cccc3F)CC2)n1
InChIInChI=1S/C20H20F5N3O2/c1-11-26-10-14(19(30)20(23,24)25)18(27-11)12-5-7-28(8-6-12)17(29)9-13-15(21)3-2-4-16(13)22/h2-4,10,12,19,30H,5-9H2,1H3
InChIKeyIYMCWYQHLRYVMK-UHFFFAOYSA-N
XLogP3.61
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.39
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-N-propyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]acetamide
CID 162379804
N-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-N-propan-2-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]acetamide
CID 168923872
2-(3-Fluorophenyl)-4-{1-[(3-fluorophenyl)acetyl]piperidin-3-yl}pyrimidine
CID 53137694
1-{3-[5-(4-Fluorophenyl)-2-methyl-4-pyrimidinyl]-1-piperidinyl}-3-methyl-1-oxo-2-pentanone
CID 45181808
2-[4-(dimethylamino)-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-2-oxo-1-[4-(trifluoromethyl)phenyl]ethanol
CID 56869203
3-{4-[5-(3-Fluorophenyl)-2-(trifluoromethyl)-4-pyrimidinyl]-1-piperidinyl}-1,2-propanediol
CID 118757555
(2R)-2-(4-chlorophenyl)-2-hydroxy-1-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]ethanone
CID 125175771
4-[3-[5-(4-Fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]butan-2-ol
CID 126463375
4-[1-(2,5-Difluorobenzoyl)piperidin-4-YL]-5-[(2-methoxyethoxy)methyl]-2-methylpyrimidine
CID 132449938
2-(2-Fluorophenyl)-1-{3-[5-(hydroxymethyl)-2-methylpyrimidin-4-YL]piperidin-1-YL}ethan-1-one
CID 132449979
1-(3-{5-[(Cyclopropylmethoxy)methyl]-2-methylpyrimidin-4-YL}piperidin-1-YL)-2-(3-fluorophenyl)ethan-1-one
CID 132450018
(2R)-1-[4-[4-[2-(difluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]-2-hydroxy-4-methylpentan-1-one
CID 16097288

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-1-[4-[2-methyl-5-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-4-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(2,6-difluorophenyl)-1-[4-[2-methyl-5-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-4-yl]piperidin-1-yl]ethanone (CID 90101452) is 2-(2,6-difluorophenyl)-1-[4-[2-methyl-5-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-4-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(2,6-difluorophenyl)-1-[4-[2-methyl-5-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-4-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(2,6-difluorophenyl)-1-[4-[2-methyl-5-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-4-yl]piperidin-1-yl]ethanone is Cc1ncc(C(O)C(F)(F)F)c(C2CCN(C(=O)Cc3c(F)cccc3F)CC2)n1.
What is the InChIKey of 2-(2,6-difluorophenyl)-1-[4-[2-methyl-5-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-4-yl]piperidin-1-yl]ethanone?
The InChIKey is IYMCWYQHLRYVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F5N3O2/c1-11-26-10-14(19(30)20(23,24)25)18(27-11)12-5-7-28(8-6-12)17(29)9-13-15(21)3-2-4-16(13)22/h2-4,10,12,19,30H,5-9H2,1H3.
What are the key properties of 2-(2,6-difluorophenyl)-1-[4-[2-methyl-5-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-4-yl]piperidin-1-yl]ethanone?
2-(2,6-difluorophenyl)-1-[4-[2-methyl-5-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-4-yl]piperidin-1-yl]ethanone has a molecular weight of 429.39 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-1-[4-[2-methyl-5-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-4-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 90101452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).