5-[tert-butyl(dimethyl)silyl]oxy-1-[(1S)-1-[3-chloro-5-fluoro-2-[(4-methoxyphenoxy)methyl]phenyl]ethyl]piperidin-2-one

C27H37ClFNO4Si — CID 175204067

IUPAC5-[tert-butyl(dimethyl)silyl]oxy-1-[(1S)-1-[3-chloro-5-fluoro-2-[(4-methoxyphenoxy)methyl]phenyl]ethyl]piperidin-2-one
SMILESCOc1ccc(OCc2c(Cl)cc(F)cc2[C@H](C)N2CC(O[Si](C)(C)C(C)(C)C)CCC2=O)cc1
InChIInChI=1S/C27H37ClFNO4Si/c1-18(30-16-22(12-13-26(30)31)34-35(6,7)27(2,3)4)23-14-19(29)15-25(28)24(23)17-33-21-10-8-20(32-5)9-11-21/h8-11,14-15,18,22H,12-13,16-17H2,1-7H3/t18-,22?/m0/s1
InChIKeyVDSFLOGLLSUCGJ-HXBUSHRASA-N
MW522.13 g/mol
LogP7.14
Rot. Bonds8

About 5-[tert-butyl(dimethyl)silyl]oxy-1-[(1S)-1-[3-chloro-5-fluoro-2-[(4-methoxyphenoxy)methyl]phenyl]ethyl]piperidin-2-one

5-[tert-butyl(dimethyl)silyl]oxy-1-[(1S)-1-[3-chloro-5-fluoro-2-[(4-methoxyphenoxy)methyl]phenyl]ethyl]piperidin-2-one (PubChem CID 175204067) has the molecular formula C27H37ClFNO4Si and a molecular weight of 522.13 g/mol. Its IUPAC name is 5-[tert-butyl(dimethyl)silyl]oxy-1-[(1S)-1-[3-chloro-5-fluoro-2-[(4-methoxyphenoxy)methyl]phenyl]ethyl]piperidin-2-one.

Molecular Properties

Compound Name5-[tert-butyl(dimethyl)silyl]oxy-1-[(1S)-1-[3-chloro-5-fluoro-2-[(4-methoxyphenoxy)methyl]phenyl]ethyl]piperidin-2-one
PubChem CID175204067
Molecular FormulaC27H37ClFNO4Si
Molecular Weight522.13 g/mol
Exact Mass521.22
IUPAC Name5-[tert-butyl(dimethyl)silyl]oxy-1-[(1S)-1-[3-chloro-5-fluoro-2-[(4-methoxyphenoxy)methyl]phenyl]ethyl]piperidin-2-one
SMILESCOc1ccc(OCc2c(Cl)cc(F)cc2[C@H](C)N2CC(O[Si](C)(C)C(C)(C)C)CCC2=O)cc1
InChIInChI=1S/C27H37ClFNO4Si/c1-18(30-16-22(12-13-26(30)31)34-35(6,7)27(2,3)4)23-14-19(29)15-25(28)24(23)17-33-21-10-8-20(32-5)9-11-21/h8-11,14-15,18,22H,12-13,16-17H2,1-7H3/t18-,22?/m0/s1
InChIKeyVDSFLOGLLSUCGJ-HXBUSHRASA-N
XLogP7.14
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.13
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[tert-butyl(dimethyl)silyl]oxy-1-[(1S)-1-[3-chloro-5-fluoro-2-[(4-methoxyphenoxy)methyl]phenyl]ethyl]piperidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[tert-butyl(dimethyl)silyl]oxy-1-[(1S)-1-[3-chloro-5-fluoro-2-[(4-methoxyphenoxy)methyl]phenyl]ethyl]piperidin-2-one?
The IUPAC name of 5-[tert-butyl(dimethyl)silyl]oxy-1-[(1S)-1-[3-chloro-5-fluoro-2-[(4-methoxyphenoxy)methyl]phenyl]ethyl]piperidin-2-one (CID 175204067) is 5-[tert-butyl(dimethyl)silyl]oxy-1-[(1S)-1-[3-chloro-5-fluoro-2-[(4-methoxyphenoxy)methyl]phenyl]ethyl]piperidin-2-one.
What is the SMILES notation for 5-[tert-butyl(dimethyl)silyl]oxy-1-[(1S)-1-[3-chloro-5-fluoro-2-[(4-methoxyphenoxy)methyl]phenyl]ethyl]piperidin-2-one?
The canonical SMILES for 5-[tert-butyl(dimethyl)silyl]oxy-1-[(1S)-1-[3-chloro-5-fluoro-2-[(4-methoxyphenoxy)methyl]phenyl]ethyl]piperidin-2-one is COc1ccc(OCc2c(Cl)cc(F)cc2[C@H](C)N2CC(O[Si](C)(C)C(C)(C)C)CCC2=O)cc1.
What is the InChIKey of 5-[tert-butyl(dimethyl)silyl]oxy-1-[(1S)-1-[3-chloro-5-fluoro-2-[(4-methoxyphenoxy)methyl]phenyl]ethyl]piperidin-2-one?
The InChIKey is VDSFLOGLLSUCGJ-HXBUSHRASA-N. The full InChI is InChI=1S/C27H37ClFNO4Si/c1-18(30-16-22(12-13-26(30)31)34-35(6,7)27(2,3)4)23-14-19(29)15-25(28)24(23)17-33-21-10-8-20(32-5)9-11-21/h8-11,14-15,18,22H,12-13,16-17H2,1-7H3/t18-,22?/m0/s1.
What are the key properties of 5-[tert-butyl(dimethyl)silyl]oxy-1-[(1S)-1-[3-chloro-5-fluoro-2-[(4-methoxyphenoxy)methyl]phenyl]ethyl]piperidin-2-one?
5-[tert-butyl(dimethyl)silyl]oxy-1-[(1S)-1-[3-chloro-5-fluoro-2-[(4-methoxyphenoxy)methyl]phenyl]ethyl]piperidin-2-one has a molecular weight of 522.13 g/mol, XLogP of 7.14, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[tert-butyl(dimethyl)silyl]oxy-1-[(1S)-1-[3-chloro-5-fluoro-2-[(4-methoxyphenoxy)methyl]phenyl]ethyl]piperidin-2-one is sourced from PubChem (CID 175204067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).