[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone

C17H23BF3NO3S — CID 166174815

IUPAC[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone
SMILESCC1(C)OB(c2csc(C(=O)N3CCC(C(F)(F)F)CC3)c2)OC1(C)C
InChIInChI=1S/C17H23BF3NO3S/c1-15(2)16(3,4)25-18(24-15)12-9-13(26-10-12)14(23)22-7-5-11(6-8-22)17(19,20)21/h9-11H,5-8H2,1-4H3
InChIKeyNSHZIOAIEVLMLR-UHFFFAOYSA-N
MW389.25 g/mol
LogP3.46
Rot. Bonds2

About [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone

[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone (PubChem CID 166174815) has the molecular formula C17H23BF3NO3S and a molecular weight of 389.25 g/mol. Its IUPAC name is [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone
PubChem CID166174815
Molecular FormulaC17H23BF3NO3S
Molecular Weight389.25 g/mol
Exact Mass389.14
IUPAC Name[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone
SMILESCC1(C)OB(c2csc(C(=O)N3CCC(C(F)(F)F)CC3)c2)OC1(C)C
InChIInChI=1S/C17H23BF3NO3S/c1-15(2)16(3,4)25-18(24-15)12-9-13(26-10-12)14(23)22-7-5-11(6-8-22)17(19,20)21/h9-11H,5-8H2,1-4H3
InChIKeyNSHZIOAIEVLMLR-UHFFFAOYSA-N
XLogP3.46
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.25
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone?
The IUPAC name of [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone (CID 166174815) is [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone?
The canonical SMILES for [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone is CC1(C)OB(c2csc(C(=O)N3CCC(C(F)(F)F)CC3)c2)OC1(C)C.
What is the InChIKey of [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone?
The InChIKey is NSHZIOAIEVLMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BF3NO3S/c1-15(2)16(3,4)25-18(24-15)12-9-13(26-10-12)14(23)22-7-5-11(6-8-22)17(19,20)21/h9-11H,5-8H2,1-4H3.
What are the key properties of [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone?
[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone has a molecular weight of 389.25 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 166174815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).