[4-(1,1-difluoroethyl)-4-hydroxypiperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone

C17H17F5N2O3S — CID 70570735

IUPAC[4-(1,1-difluoroethyl)-4-hydroxypiperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone
SMILESCc1c(-c2ccc(C(=O)N3CCC(O)(C(C)(F)F)CC3)s2)noc1C(F)(F)F
InChIInChI=1S/C17H17F5N2O3S/c1-9-12(23-27-13(9)17(20,21)22)10-3-4-11(28-10)14(25)24-7-5-16(26,6-8-24)15(2,18)19/h3-4,26H,5-8H2,1-2H3
InChIKeyXUZWFIOUTWFYMD-UHFFFAOYSA-N
MW424.39 g/mol
LogP4.35
Rot. Bonds3

About [4-(1,1-difluoroethyl)-4-hydroxypiperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone

[4-(1,1-difluoroethyl)-4-hydroxypiperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone (PubChem CID 70570735) has the molecular formula C17H17F5N2O3S and a molecular weight of 424.39 g/mol. Its IUPAC name is [4-(1,1-difluoroethyl)-4-hydroxypiperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone.

Molecular Properties

Compound Name[4-(1,1-difluoroethyl)-4-hydroxypiperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone
PubChem CID70570735
Molecular FormulaC17H17F5N2O3S
Molecular Weight424.39 g/mol
Exact Mass424.09
IUPAC Name[4-(1,1-difluoroethyl)-4-hydroxypiperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone
SMILESCc1c(-c2ccc(C(=O)N3CCC(O)(C(C)(F)F)CC3)s2)noc1C(F)(F)F
InChIInChI=1S/C17H17F5N2O3S/c1-9-12(23-27-13(9)17(20,21)22)10-3-4-11(28-10)14(25)24-7-5-16(26,6-8-24)15(2,18)19/h3-4,26H,5-8H2,1-2H3
InChIKeyXUZWFIOUTWFYMD-UHFFFAOYSA-N
XLogP4.35
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.39
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(1,1-difluoroethyl)-4-hydroxypiperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone?
The IUPAC name of [4-(1,1-difluoroethyl)-4-hydroxypiperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone (CID 70570735) is [4-(1,1-difluoroethyl)-4-hydroxypiperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone.
What is the SMILES notation for [4-(1,1-difluoroethyl)-4-hydroxypiperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone?
The canonical SMILES for [4-(1,1-difluoroethyl)-4-hydroxypiperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone is Cc1c(-c2ccc(C(=O)N3CCC(O)(C(C)(F)F)CC3)s2)noc1C(F)(F)F.
What is the InChIKey of [4-(1,1-difluoroethyl)-4-hydroxypiperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone?
The InChIKey is XUZWFIOUTWFYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F5N2O3S/c1-9-12(23-27-13(9)17(20,21)22)10-3-4-11(28-10)14(25)24-7-5-16(26,6-8-24)15(2,18)19/h3-4,26H,5-8H2,1-2H3.
What are the key properties of [4-(1,1-difluoroethyl)-4-hydroxypiperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone?
[4-(1,1-difluoroethyl)-4-hydroxypiperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone has a molecular weight of 424.39 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1-difluoroethyl)-4-hydroxypiperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone is sourced from PubChem (CID 70570735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).