(4,4-difluoropiperidin-1-yl)-[4-[4-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-(1-propan-2-ylpyrazol-3-yl)phenyl]methanone

C28H39F2N5O2Si — CID 171853968

IUPAC(4,4-difluoropiperidin-1-yl)-[4-[4-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-(1-propan-2-ylpyrazol-3-yl)phenyl]methanone
SMILESCc1cn(COCC[Si](C)(C)C)c(-c2ccc(C(=O)N3CCC(F)(F)CC3)c(-c3ccn(C(C)C)n3)c2)n1
InChIInChI=1S/C28H39F2N5O2Si/c1-20(2)35-12-9-25(32-35)24-17-22(7-8-23(24)27(36)33-13-10-28(29,30)11-14-33)26-31-21(3)18-34(26)19-37-15-16-38(4,5)6/h7-9,12,17-18,20H,10-11,13-16,19H2,1-6H3
InChIKeyLWMAIJLWOJTMRJ-UHFFFAOYSA-N
MW543.74 g/mol
LogP6.49
Rot. Bonds9

About (4,4-difluoropiperidin-1-yl)-[4-[4-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-(1-propan-2-ylpyrazol-3-yl)phenyl]methanone

(4,4-difluoropiperidin-1-yl)-[4-[4-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-(1-propan-2-ylpyrazol-3-yl)phenyl]methanone (PubChem CID 171853968) has the molecular formula C28H39F2N5O2Si and a molecular weight of 543.74 g/mol. Its IUPAC name is (4,4-difluoropiperidin-1-yl)-[4-[4-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-(1-propan-2-ylpyrazol-3-yl)phenyl]methanone.

Molecular Properties

Compound Name(4,4-difluoropiperidin-1-yl)-[4-[4-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-(1-propan-2-ylpyrazol-3-yl)phenyl]methanone
PubChem CID171853968
Molecular FormulaC28H39F2N5O2Si
Molecular Weight543.74 g/mol
Exact Mass543.28
IUPAC Name(4,4-difluoropiperidin-1-yl)-[4-[4-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-(1-propan-2-ylpyrazol-3-yl)phenyl]methanone
SMILESCc1cn(COCC[Si](C)(C)C)c(-c2ccc(C(=O)N3CCC(F)(F)CC3)c(-c3ccn(C(C)C)n3)c2)n1
InChIInChI=1S/C28H39F2N5O2Si/c1-20(2)35-12-9-25(32-35)24-17-22(7-8-23(24)27(36)33-13-10-28(29,30)11-14-33)26-31-21(3)18-34(26)19-37-15-16-38(4,5)6/h7-9,12,17-18,20H,10-11,13-16,19H2,1-6H3
InChIKeyLWMAIJLWOJTMRJ-UHFFFAOYSA-N
XLogP6.49
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.74
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-[4-[4-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-(1-propan-2-ylpyrazol-3-yl)phenyl]methanone?
The IUPAC name of (4,4-difluoropiperidin-1-yl)-[4-[4-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-(1-propan-2-ylpyrazol-3-yl)phenyl]methanone (CID 171853968) is (4,4-difluoropiperidin-1-yl)-[4-[4-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-(1-propan-2-ylpyrazol-3-yl)phenyl]methanone.
What is the SMILES notation for (4,4-difluoropiperidin-1-yl)-[4-[4-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-(1-propan-2-ylpyrazol-3-yl)phenyl]methanone?
The canonical SMILES for (4,4-difluoropiperidin-1-yl)-[4-[4-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-(1-propan-2-ylpyrazol-3-yl)phenyl]methanone is Cc1cn(COCC[Si](C)(C)C)c(-c2ccc(C(=O)N3CCC(F)(F)CC3)c(-c3ccn(C(C)C)n3)c2)n1.
What is the InChIKey of (4,4-difluoropiperidin-1-yl)-[4-[4-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-(1-propan-2-ylpyrazol-3-yl)phenyl]methanone?
The InChIKey is LWMAIJLWOJTMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39F2N5O2Si/c1-20(2)35-12-9-25(32-35)24-17-22(7-8-23(24)27(36)33-13-10-28(29,30)11-14-33)26-31-21(3)18-34(26)19-37-15-16-38(4,5)6/h7-9,12,17-18,20H,10-11,13-16,19H2,1-6H3.
What are the key properties of (4,4-difluoropiperidin-1-yl)-[4-[4-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-(1-propan-2-ylpyrazol-3-yl)phenyl]methanone?
(4,4-difluoropiperidin-1-yl)-[4-[4-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-(1-propan-2-ylpyrazol-3-yl)phenyl]methanone has a molecular weight of 543.74 g/mol, XLogP of 6.49, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoropiperidin-1-yl)-[4-[4-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-(1-propan-2-ylpyrazol-3-yl)phenyl]methanone is sourced from PubChem (CID 171853968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).