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

C33H41F2N3O5 — CID 140688831

IUPAC2-(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
SMILESCc1cc(C)cc(COC(C)(COC[C@H](O)CO)c2cnc(C)nc2C2CCN(C(=O)Cc3c(F)cccc3F)CC2)c1
InChIInChI=1S/C33H41F2N3O5/c1-21-12-22(2)14-24(13-21)18-43-33(4,20-42-19-26(40)17-39)28-16-36-23(3)37-32(28)25-8-10-38(11-9-25)31(41)15-27-29(34)6-5-7-30(27)35/h5-7,12-14,16,25-26,39-40H,8-11,15,17-20H2,1-4H3/t26-,33?/m1/s1
InChIKeyGOFZIZDLTZXQLR-UOQVMRJOSA-N
MW597.70 g/mol
LogP4.43
Rot. Bonds12

About 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

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 (PubChem CID 140688831) has the molecular formula C33H41F2N3O5 and a molecular weight of 597.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID140688831
Molecular FormulaC33H41F2N3O5
Molecular Weight597.70 g/mol
Exact Mass597.30
IUPAC Name2-(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
SMILESCc1cc(C)cc(COC(C)(COC[C@H](O)CO)c2cnc(C)nc2C2CCN(C(=O)Cc3c(F)cccc3F)CC2)c1
InChIInChI=1S/C33H41F2N3O5/c1-21-12-22(2)14-24(13-21)18-43-33(4,20-42-19-26(40)17-39)28-16-36-23(3)37-32(28)25-8-10-38(11-9-25)31(41)15-27-29(34)6-5-7-30(27)35/h5-7,12-14,16,25-26,39-40H,8-11,15,17-20H2,1-4H3/t26-,33?/m1/s1
InChIKeyGOFZIZDLTZXQLR-UOQVMRJOSA-N
XLogP4.43
TPSA105.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.70
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-N-(3,5-dimethylphenoxy)-2-methylpyrimidine-5-carboxamide
CID 118378358
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
methyl 2-(3-chlorophenyl)-2-[[4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-2-methylpyrimidine-5-carbonyl]amino]acetate
CID 90101218
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
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
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
N-[(2-chloro-6-methoxy-4-pyridinyl)methyl]-4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-2-methylpyrimidine-5-carboxamide
CID 118378402
4-[1-[2-(2,4-difluorophenyl)acetyl]piperidin-4-yl]-N-[(3,5-dimethylphenyl)methyl]-2-methylpyrimidine-5-carboxamide
CID 118378166
tert-butyl 4-[5-[2-hydroxy-1-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylate
CID 140688872
N-[(3,5-dimethylphenyl)methyl]-2-methyl-4-[1-(2-pyridin-2-ylacetyl)piperidin-4-yl]pyrimidine-5-carboxamide
CID 118377950
2-(2-fluorophenyl)-1-[4-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 16670042
2-(2,6-difluorophenyl)-1-[4-[2,6-dimethyl-5-[(Z)-C-propyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 118378089

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C)cc(COC(C)(COC[C@H](O)CO)c2cnc(C)nc2C2CCN(C(=O)Cc3c(F)cccc3F)CC2)c1.
What is the InChIKey of 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?
The InChIKey is GOFZIZDLTZXQLR-UOQVMRJOSA-N. The full InChI is InChI=1S/C33H41F2N3O5/c1-21-12-22(2)14-24(13-21)18-43-33(4,20-42-19-26(40)17-39)28-16-36-23(3)37-32(28)25-8-10-38(11-9-25)31(41)15-27-29(34)6-5-7-30(27)35/h5-7,12-14,16,25-26,39-40H,8-11,15,17-20H2,1-4H3/t26-,33?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 597.70 g/mol, XLogP of 4.43, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140688831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).