2-[4-[1-[3-(2,6-difluorophenyl)prop-1-en-2-yl]piperidin-4-yl]-2-methylpyrimidin-5-yl]butan-2-yl propanoate

C26H33F2N3O2 — CID 144611090

IUPAC2-[4-[1-[3-(2,6-difluorophenyl)prop-1-en-2-yl]piperidin-4-yl]-2-methylpyrimidin-5-yl]butan-2-yl propanoate
SMILESC=C(Cc1c(F)cccc1F)N1CCC(c2nc(C)ncc2C(C)(CC)OC(=O)CC)CC1
InChIInChI=1S/C26H33F2N3O2/c1-6-24(32)33-26(5,7-2)21-16-29-18(4)30-25(21)19-11-13-31(14-12-19)17(3)15-20-22(27)9-8-10-23(20)28/h8-10,16,19H,3,6-7,11-15H2,1-2,4-5H3
InChIKeyIIEDJUHUEBIZQV-UHFFFAOYSA-N
MW457.57 g/mol
LogP5.58
Rot. Bonds8

About 2-[4-[1-[3-(2,6-difluorophenyl)prop-1-en-2-yl]piperidin-4-yl]-2-methylpyrimidin-5-yl]butan-2-yl propanoate

2-[4-[1-[3-(2,6-difluorophenyl)prop-1-en-2-yl]piperidin-4-yl]-2-methylpyrimidin-5-yl]butan-2-yl propanoate (PubChem CID 144611090) has the molecular formula C26H33F2N3O2 and a molecular weight of 457.57 g/mol. Its IUPAC name is 2-[4-[1-[3-(2,6-difluorophenyl)prop-1-en-2-yl]piperidin-4-yl]-2-methylpyrimidin-5-yl]butan-2-yl propanoate.

Molecular Properties

Compound Name2-[4-[1-[3-(2,6-difluorophenyl)prop-1-en-2-yl]piperidin-4-yl]-2-methylpyrimidin-5-yl]butan-2-yl propanoate
PubChem CID144611090
Molecular FormulaC26H33F2N3O2
Molecular Weight457.57 g/mol
Exact Mass457.25
IUPAC Name2-[4-[1-[3-(2,6-difluorophenyl)prop-1-en-2-yl]piperidin-4-yl]-2-methylpyrimidin-5-yl]butan-2-yl propanoate
SMILESC=C(Cc1c(F)cccc1F)N1CCC(c2nc(C)ncc2C(C)(CC)OC(=O)CC)CC1
InChIInChI=1S/C26H33F2N3O2/c1-6-24(32)33-26(5,7-2)21-16-29-18(4)30-25(21)19-11-13-31(14-12-19)17(3)15-20-22(27)9-8-10-23(20)28/h8-10,16,19H,3,6-7,11-15H2,1-2,4-5H3
InChIKeyIIEDJUHUEBIZQV-UHFFFAOYSA-N
XLogP5.58
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,6-difluorophenyl)-1-[4-[5-[1-[(2R)-2,3-dihydroxypropoxy]-2-[(3,5-dimethylphenyl)methoxy]propan-2-yl]-2-methylpyrimidin-4-yl]piperidin-1-yl]ethanone
CID 140688831
tert-butyl 4-[5-[2-hydroxy-1-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylate
CID 140688872
4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-N-(3,5-dimethylphenoxy)-2-methylpyrimidine-5-carboxamide
CID 118378358
2-(2,6-difluorophenyl)-1-[4-[2-methyl-5-[(E)-C-methyl-N-[[6-(trifluoromethyl)-2-pyridinyl]oxy]carbonimidoyl]pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 118378474
2-(2,6-difluorophenyl)-1-[4-[2-methyl-5-[C-methyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 154344622
tert-butyl 4-[5-(ethylcarbamoyl)-2-methylpyrimidin-4-yl]piperidine-1-carboxylate
CID 118391853
N-[(2-chloro-6-methoxy-4-pyridinyl)methyl]-4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-2-methylpyrimidine-5-carboxamide
CID 118378402
N-(2,6-difluorophenyl)-4-[5-[1,1-difluoro-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxamide
CID 118378086
2-(2,6-difluorophenyl)-1-[4-[5-[C-(hydroxymethyl)-N-[2-(trifluoromethyl)pyrimidin-4-yl]oxycarbonimidoyl]-2-methylpyrimidin-4-yl]piperidin-1-yl]ethanone
CID 154229486
methyl 2-(3-chlorophenyl)-2-[[4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-2-methylpyrimidine-5-carbonyl]amino]acetate
CID 90101218
3,3-difluoro-2-methylbut-1-ene;2-(2,6-difluorophenyl)-1-[4-[2,6-dimethyl-5-[5-[(E)-5-methyloct-3-en-3-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 144611157
tert-butyl 4-(2-fluoro-6-hydroxyphenyl)piperidine-1-carboxylate
CID 53485826

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[3-(2,6-difluorophenyl)prop-1-en-2-yl]piperidin-4-yl]-2-methylpyrimidin-5-yl]butan-2-yl propanoate?
The IUPAC name of 2-[4-[1-[3-(2,6-difluorophenyl)prop-1-en-2-yl]piperidin-4-yl]-2-methylpyrimidin-5-yl]butan-2-yl propanoate (CID 144611090) is 2-[4-[1-[3-(2,6-difluorophenyl)prop-1-en-2-yl]piperidin-4-yl]-2-methylpyrimidin-5-yl]butan-2-yl propanoate.
What is the SMILES notation for 2-[4-[1-[3-(2,6-difluorophenyl)prop-1-en-2-yl]piperidin-4-yl]-2-methylpyrimidin-5-yl]butan-2-yl propanoate?
The canonical SMILES for 2-[4-[1-[3-(2,6-difluorophenyl)prop-1-en-2-yl]piperidin-4-yl]-2-methylpyrimidin-5-yl]butan-2-yl propanoate is C=C(Cc1c(F)cccc1F)N1CCC(c2nc(C)ncc2C(C)(CC)OC(=O)CC)CC1.
What is the InChIKey of 2-[4-[1-[3-(2,6-difluorophenyl)prop-1-en-2-yl]piperidin-4-yl]-2-methylpyrimidin-5-yl]butan-2-yl propanoate?
The InChIKey is IIEDJUHUEBIZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F2N3O2/c1-6-24(32)33-26(5,7-2)21-16-29-18(4)30-25(21)19-11-13-31(14-12-19)17(3)15-20-22(27)9-8-10-23(20)28/h8-10,16,19H,3,6-7,11-15H2,1-2,4-5H3.
What are the key properties of 2-[4-[1-[3-(2,6-difluorophenyl)prop-1-en-2-yl]piperidin-4-yl]-2-methylpyrimidin-5-yl]butan-2-yl propanoate?
2-[4-[1-[3-(2,6-difluorophenyl)prop-1-en-2-yl]piperidin-4-yl]-2-methylpyrimidin-5-yl]butan-2-yl propanoate has a molecular weight of 457.57 g/mol, XLogP of 5.58, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[3-(2,6-difluorophenyl)prop-1-en-2-yl]piperidin-4-yl]-2-methylpyrimidin-5-yl]butan-2-yl propanoate is sourced from PubChem (CID 144611090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).