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

C22H26BF2NO3 — CID 171396815

IUPAC(3,3-difluoropiperidin-1-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]methanone
SMILESCC1(C)OB(c2cccc3cc(C(=O)N4CCCC(F)(F)C4)ccc23)OC1(C)C
InChIInChI=1S/C22H26BF2NO3/c1-20(2)21(3,4)29-23(28-20)18-8-5-7-15-13-16(9-10-17(15)18)19(27)26-12-6-11-22(24,25)14-26/h5,7-10,13H,6,11-12,14H2,1-4H3
InChIKeyCQXNGHWMTGQNMN-UHFFFAOYSA-N
MW401.26 g/mol
LogP4.01
Rot. Bonds2

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

(3,3-difluoropiperidin-1-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]methanone (PubChem CID 171396815) has the molecular formula C22H26BF2NO3 and a molecular weight of 401.26 g/mol. Its IUPAC name is (3,3-difluoropiperidin-1-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]methanone.

Molecular Properties

Compound Name(3,3-difluoropiperidin-1-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]methanone
PubChem CID171396815
Molecular FormulaC22H26BF2NO3
Molecular Weight401.26 g/mol
Exact Mass401.20
IUPAC Name(3,3-difluoropiperidin-1-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]methanone
SMILESCC1(C)OB(c2cccc3cc(C(=O)N4CCCC(F)(F)C4)ccc23)OC1(C)C
InChIInChI=1S/C22H26BF2NO3/c1-20(2)21(3,4)29-23(28-20)18-8-5-7-15-13-16(9-10-17(15)18)19(27)26-12-6-11-22(24,25)14-26/h5,7-10,13H,6,11-12,14H2,1-4H3
InChIKeyCQXNGHWMTGQNMN-UHFFFAOYSA-N
XLogP4.01
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(3,3-difluoropiperidin-1-yl)methanone
CID 176731327
(3,3-difluoropiperidin-1-yl)-(6-hydroxynaphthalen-1-yl)methanone
CID 171934660
(3,3-difluoropiperidin-1-yl)-[3-(methylamino)phenyl]methanone
CID 116991445
(3,3-difluoropyrrolidin-1-yl)-(5-ethenylnaphthalen-2-yl)methanone
CID 171396749
(3,3-difluoropiperidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)phenyl]methanone
CID 168678164
[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-pyrrolidin-1-ylmethanone
CID 139030360
(3,3-difluoropyrrolidin-1-yl)-[3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 169452497
(3-fluoro-3-methylpyrrolidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 162343103
N-(oxolan-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxamide
CID 171396841
(4,4-difluoropiperidin-1-yl)-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 169452148
methyl 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate
CID 58553362
(3-bromophenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 115875011

Frequently Asked Questions

What is the IUPAC name of (3,3-difluoropiperidin-1-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]methanone?
The IUPAC name of (3,3-difluoropiperidin-1-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]methanone (CID 171396815) is (3,3-difluoropiperidin-1-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]methanone.
What is the SMILES notation for (3,3-difluoropiperidin-1-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]methanone?
The canonical SMILES for (3,3-difluoropiperidin-1-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]methanone is CC1(C)OB(c2cccc3cc(C(=O)N4CCCC(F)(F)C4)ccc23)OC1(C)C.
What is the InChIKey of (3,3-difluoropiperidin-1-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]methanone?
The InChIKey is CQXNGHWMTGQNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BF2NO3/c1-20(2)21(3,4)29-23(28-20)18-8-5-7-15-13-16(9-10-17(15)18)19(27)26-12-6-11-22(24,25)14-26/h5,7-10,13H,6,11-12,14H2,1-4H3.
What are the key properties of (3,3-difluoropiperidin-1-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]methanone?
(3,3-difluoropiperidin-1-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]methanone has a molecular weight of 401.26 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoropiperidin-1-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]methanone is sourced from PubChem (CID 171396815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).