(4,4-difluoropiperidin-1-yl)-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methanone

C18H25BF2N2O3 — CID 168678134

IUPAC(4,4-difluoropiperidin-1-yl)-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methanone
SMILESCc1ncc(B2OC(C)(C)C(C)(C)O2)cc1C(=O)N1CCC(F)(F)CC1
InChIInChI=1S/C18H25BF2N2O3/c1-12-14(15(24)23-8-6-18(20,21)7-9-23)10-13(11-22-12)19-25-16(2,3)17(4,5)26-19/h10-11H,6-9H2,1-5H3
InChIKeyXHNKOHAMKGEITE-UHFFFAOYSA-N
MW366.22 g/mol
LogP2.56
Rot. Bonds2

About (4,4-difluoropiperidin-1-yl)-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methanone

(4,4-difluoropiperidin-1-yl)-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methanone (PubChem CID 168678134) has the molecular formula C18H25BF2N2O3 and a molecular weight of 366.22 g/mol. Its IUPAC name is (4,4-difluoropiperidin-1-yl)-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name(4,4-difluoropiperidin-1-yl)-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methanone
PubChem CID168678134
Molecular FormulaC18H25BF2N2O3
Molecular Weight366.22 g/mol
Exact Mass366.19
IUPAC Name(4,4-difluoropiperidin-1-yl)-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methanone
SMILESCc1ncc(B2OC(C)(C)C(C)(C)O2)cc1C(=O)N1CCC(F)(F)CC1
InChIInChI=1S/C18H25BF2N2O3/c1-12-14(15(24)23-8-6-18(20,21)7-9-23)10-13(11-22-12)19-25-16(2,3)17(4,5)26-19/h10-11H,6-9H2,1-5H3
InChIKeyXHNKOHAMKGEITE-UHFFFAOYSA-N
XLogP2.56
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.22
LogP ≤ 52.56
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-difluoropiperidin-1-yl)-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methanone?
The IUPAC name of (4,4-difluoropiperidin-1-yl)-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methanone (CID 168678134) is (4,4-difluoropiperidin-1-yl)-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methanone.
What is the SMILES notation for (4,4-difluoropiperidin-1-yl)-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methanone?
The canonical SMILES for (4,4-difluoropiperidin-1-yl)-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methanone is Cc1ncc(B2OC(C)(C)C(C)(C)O2)cc1C(=O)N1CCC(F)(F)CC1.
What is the InChIKey of (4,4-difluoropiperidin-1-yl)-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methanone?
The InChIKey is XHNKOHAMKGEITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BF2N2O3/c1-12-14(15(24)23-8-6-18(20,21)7-9-23)10-13(11-22-12)19-25-16(2,3)17(4,5)26-19/h10-11H,6-9H2,1-5H3.
What are the key properties of (4,4-difluoropiperidin-1-yl)-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methanone?
(4,4-difluoropiperidin-1-yl)-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methanone has a molecular weight of 366.22 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoropiperidin-1-yl)-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methanone is sourced from PubChem (CID 168678134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).