3-[[1-[(2S)-2-(cyclobutylmethyl)-3-hydroxypropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one

C26H34FN3O4 — CID 134218564

IUPAC3-[[1-[(2S)-2-(cyclobutylmethyl)-3-hydroxypropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one
SMILESCC1(C)CN(C(=O)[C@H](CO)CC2CCC2)CCC1(O)Cn1cnc(-c2ccccc2F)cc1=O
InChIInChI=1S/C26H34FN3O4/c1-25(2)15-29(24(33)19(14-31)12-18-6-5-7-18)11-10-26(25,34)16-30-17-28-22(13-23(30)32)20-8-3-4-9-21(20)27/h3-4,8-9,13,17-19,31,34H,5-7,10-12,14-16H2,1-2H3/t19-,26?/m0/s1
InChIKeyIXLISGVDDDBZAI-SXMXNQBWSA-N
MW471.57 g/mol
LogP2.84
Rot. Bonds7

About 3-[[1-[(2S)-2-(cyclobutylmethyl)-3-hydroxypropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one

3-[[1-[(2S)-2-(cyclobutylmethyl)-3-hydroxypropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one (PubChem CID 134218564) has the molecular formula C26H34FN3O4 and a molecular weight of 471.57 g/mol. Its IUPAC name is 3-[[1-[(2S)-2-(cyclobutylmethyl)-3-hydroxypropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-[(2S)-2-(cyclobutylmethyl)-3-hydroxypropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one
PubChem CID134218564
Molecular FormulaC26H34FN3O4
Molecular Weight471.57 g/mol
Exact Mass471.25
IUPAC Name3-[[1-[(2S)-2-(cyclobutylmethyl)-3-hydroxypropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one
SMILESCC1(C)CN(C(=O)[C@H](CO)CC2CCC2)CCC1(O)Cn1cnc(-c2ccccc2F)cc1=O
InChIInChI=1S/C26H34FN3O4/c1-25(2)15-29(24(33)19(14-31)12-18-6-5-7-18)11-10-26(25,34)16-30-17-28-22(13-23(30)32)20-8-3-4-9-21(20)27/h3-4,8-9,13,17-19,31,34H,5-7,10-12,14-16H2,1-2H3/t19-,26?/m0/s1
InChIKeyIXLISGVDDDBZAI-SXMXNQBWSA-N
XLogP2.84
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.57
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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US11053213, Example 50
CID 134218547
US11053213, Example 78
CID 134218557
US11053213, Example 118
CID 134218581
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US11053213, Example 25
CID 134218766
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CID 139346948

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(2S)-2-(cyclobutylmethyl)-3-hydroxypropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one?
The IUPAC name of 3-[[1-[(2S)-2-(cyclobutylmethyl)-3-hydroxypropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one (CID 134218564) is 3-[[1-[(2S)-2-(cyclobutylmethyl)-3-hydroxypropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one.
What is the SMILES notation for 3-[[1-[(2S)-2-(cyclobutylmethyl)-3-hydroxypropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one?
The canonical SMILES for 3-[[1-[(2S)-2-(cyclobutylmethyl)-3-hydroxypropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one is CC1(C)CN(C(=O)[C@H](CO)CC2CCC2)CCC1(O)Cn1cnc(-c2ccccc2F)cc1=O.
What is the InChIKey of 3-[[1-[(2S)-2-(cyclobutylmethyl)-3-hydroxypropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one?
The InChIKey is IXLISGVDDDBZAI-SXMXNQBWSA-N. The full InChI is InChI=1S/C26H34FN3O4/c1-25(2)15-29(24(33)19(14-31)12-18-6-5-7-18)11-10-26(25,34)16-30-17-28-22(13-23(30)32)20-8-3-4-9-21(20)27/h3-4,8-9,13,17-19,31,34H,5-7,10-12,14-16H2,1-2H3/t19-,26?/m0/s1.
What are the key properties of 3-[[1-[(2S)-2-(cyclobutylmethyl)-3-hydroxypropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one?
3-[[1-[(2S)-2-(cyclobutylmethyl)-3-hydroxypropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one has a molecular weight of 471.57 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(2S)-2-(cyclobutylmethyl)-3-hydroxypropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one is sourced from PubChem (CID 134218564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).