[4-[(2,3-difluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-(2-methyl-4-pyrimidin-4-yl-1,3-thiazol-5-yl)methanone

C21H20F2N4O2S — CID 89491756

IUPAC[4-[(2,3-difluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-(2-methyl-4-pyrimidin-4-yl-1,3-thiazol-5-yl)methanone
SMILESCc1nc(-c2ccncn2)c(C(=O)N2CCC(O)(Cc3cccc(F)c3F)CC2)s1
InChIInChI=1S/C21H20F2N4O2S/c1-13-26-18(16-5-8-24-12-25-16)19(30-13)20(28)27-9-6-21(29,7-10-27)11-14-3-2-4-15(22)17(14)23/h2-5,8,12,29H,6-7,9-11H2,1H3
InChIKeyQLELXRURCBYOGK-UHFFFAOYSA-N
MW430.48 g/mol
LogP3.40
Rot. Bonds4

About [4-[(2,3-difluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-(2-methyl-4-pyrimidin-4-yl-1,3-thiazol-5-yl)methanone

[4-[(2,3-difluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-(2-methyl-4-pyrimidin-4-yl-1,3-thiazol-5-yl)methanone (PubChem CID 89491756) has the molecular formula C21H20F2N4O2S and a molecular weight of 430.48 g/mol. Its IUPAC name is [4-[(2,3-difluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-(2-methyl-4-pyrimidin-4-yl-1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[4-[(2,3-difluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-(2-methyl-4-pyrimidin-4-yl-1,3-thiazol-5-yl)methanone
PubChem CID89491756
Molecular FormulaC21H20F2N4O2S
Molecular Weight430.48 g/mol
Exact Mass430.13
IUPAC Name[4-[(2,3-difluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-(2-methyl-4-pyrimidin-4-yl-1,3-thiazol-5-yl)methanone
SMILESCc1nc(-c2ccncn2)c(C(=O)N2CCC(O)(Cc3cccc(F)c3F)CC2)s1
InChIInChI=1S/C21H20F2N4O2S/c1-13-26-18(16-5-8-24-12-25-16)19(30-13)20(28)27-9-6-21(29,7-10-27)11-14-3-2-4-15(22)17(14)23/h2-5,8,12,29H,6-7,9-11H2,1H3
InChIKeyQLELXRURCBYOGK-UHFFFAOYSA-N
XLogP3.40
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[(2,3-difluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-(2-methyl-4-pyrimidin-4-yl-1,3-thiazol-5-yl)methanone?
The IUPAC name of [4-[(2,3-difluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-(2-methyl-4-pyrimidin-4-yl-1,3-thiazol-5-yl)methanone (CID 89491756) is [4-[(2,3-difluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-(2-methyl-4-pyrimidin-4-yl-1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [4-[(2,3-difluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-(2-methyl-4-pyrimidin-4-yl-1,3-thiazol-5-yl)methanone?
The canonical SMILES for [4-[(2,3-difluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-(2-methyl-4-pyrimidin-4-yl-1,3-thiazol-5-yl)methanone is Cc1nc(-c2ccncn2)c(C(=O)N2CCC(O)(Cc3cccc(F)c3F)CC2)s1.
What is the InChIKey of [4-[(2,3-difluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-(2-methyl-4-pyrimidin-4-yl-1,3-thiazol-5-yl)methanone?
The InChIKey is QLELXRURCBYOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O2S/c1-13-26-18(16-5-8-24-12-25-16)19(30-13)20(28)27-9-6-21(29,7-10-27)11-14-3-2-4-15(22)17(14)23/h2-5,8,12,29H,6-7,9-11H2,1H3.
What are the key properties of [4-[(2,3-difluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-(2-methyl-4-pyrimidin-4-yl-1,3-thiazol-5-yl)methanone?
[4-[(2,3-difluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-(2-methyl-4-pyrimidin-4-yl-1,3-thiazol-5-yl)methanone has a molecular weight of 430.48 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,3-difluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-(2-methyl-4-pyrimidin-4-yl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 89491756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).