CID 156728421

C21H21F5NO2Si — CID 156728421

IUPAC—
SMILESCCOC(=O)C[C@](N)([Si])c1c(F)c(-c2c(C)ccc(C)c2C)cc(C(F)(F)F)c1F
InChIInChI=1S/C21H21F5NO2Si/c1-5-29-15(28)9-20(27,30)17-18(22)13(8-14(19(17)23)21(24,25)26)16-11(3)7-6-10(2)12(16)4/h6-8H,5,9,27H2,1-4H3/t20-/m0/s1
InChIKeyUNWFZHCDSVHLLA-FQEVSTJZSA-N
MW442.48 g/mol
LogP4.81
Rot. Bonds5

About CID 156728421

CID 156728421 (PubChem CID 156728421) has the molecular formula C21H21F5NO2Si and a molecular weight of 442.48 g/mol.

Molecular Properties

Compound NameCID 156728421
PubChem CID156728421
Molecular FormulaC21H21F5NO2Si
Molecular Weight442.48 g/mol
Exact Mass442.13
IUPAC Name—
SMILESCCOC(=O)C[C@](N)([Si])c1c(F)c(-c2c(C)ccc(C)c2C)cc(C(F)(F)F)c1F
InChIInChI=1S/C21H21F5NO2Si/c1-5-29-15(28)9-20(27,30)17-18(22)13(8-14(19(17)23)21(24,25)26)16-11(3)7-6-10(2)12(16)4/h6-8H,5,9,27H2,1-4H3/t20-/m0/s1
InChIKeyUNWFZHCDSVHLLA-FQEVSTJZSA-N
XLogP4.81
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[2,6-difluoro-3-(3-fluoro-2,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]propanoate;methanamine
CID 156728416
ethyl 3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]propanoate
CID 167131143
ethyl 2-[5-fluoro-2,4-bis(trifluoromethyl)phenyl]acetate
CID 134631817
ethyl (3S)-3-[[2-[5-(2-aminoethyl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2,6-difluoro-3-(trifluoromethyl)-5-(2,3,6-trimethylphenyl)phenyl]propanoate
CID 156728222
ethyl 2-[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]acetate
CID 171028667
ethyl 2-[4-amino-2,5-bis(trifluoromethyl)phenyl]acetate
CID 134633207
ethyl 2-[4-chloro-2-(trifluoromethyl)phenyl]acetate
CID 53419399
ethyl 2-[2-[4-methyl-3-(trifluoromethyl)anilino]ethoxy]acetate
CID 103246942
ethyl 2-[3-methyl-2-(trifluoromethyl)phenyl]acetate
CID 134633126
ethane;ethyl 2-[4-bromo-2-(trifluoromethyl)phenoxy]acetate
CID 154670957
ethyl (3R)-3-[2,6-difluoro-3-(trifluoromethyl)-5-(2,4,6-trimethylphenyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]butanoate
CID 174014186
ethyl 2-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]acetate
CID 60706555

Frequently Asked Questions

What is the IUPAC name of CID 156728421?
The IUPAC name of CID 156728421 (CID 156728421) is not available.
What is the SMILES notation for CID 156728421?
The canonical SMILES for CID 156728421 is CCOC(=O)C[C@](N)([Si])c1c(F)c(-c2c(C)ccc(C)c2C)cc(C(F)(F)F)c1F.
What is the InChIKey of CID 156728421?
The InChIKey is UNWFZHCDSVHLLA-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H21F5NO2Si/c1-5-29-15(28)9-20(27,30)17-18(22)13(8-14(19(17)23)21(24,25)26)16-11(3)7-6-10(2)12(16)4/h6-8H,5,9,27H2,1-4H3/t20-/m0/s1.
What are the key properties of CID 156728421?
CID 156728421 has a molecular weight of 442.48 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156728421 is sourced from PubChem (CID 156728421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).