CID 166557272

C23H21F3N4O2Si — CID 166557272

IUPAC—
SMILESC[C@@H]1C[Si][C@](c2cccc(-c3nc4cc(CO)cc(C(F)(F)F)c4o3)c2)(c2nncn2C)C1
InChIInChI=1S/C23H21F3N4O2Si/c1-13-9-22(33-11-13,21-29-27-12-30(21)2)16-5-3-4-15(8-16)20-28-18-7-14(10-31)6-17(19(18)32-20)23(24,25)26/h3-8,12-13,31H,9-11H2,1-2H3/t13-,22+/m0/s1
InChIKeyULFGYSKCPYLJGP-WHEQGISXSA-N
MW470.53 g/mol
LogP4.54
Rot. Bonds4

About CID 166557272

CID 166557272 (PubChem CID 166557272) has the molecular formula C23H21F3N4O2Si and a molecular weight of 470.53 g/mol.

Molecular Properties

Compound NameCID 166557272
PubChem CID166557272
Molecular FormulaC23H21F3N4O2Si
Molecular Weight470.53 g/mol
Exact Mass470.14
IUPAC Name—
SMILESC[C@@H]1C[Si][C@](c2cccc(-c3nc4cc(CO)cc(C(F)(F)F)c4o3)c2)(c2nncn2C)C1
InChIInChI=1S/C23H21F3N4O2Si/c1-13-9-22(33-11-13,21-29-27-12-30(21)2)16-5-3-4-15(8-16)20-28-18-7-14(10-31)6-17(19(18)32-20)23(24,25)26/h3-8,12-13,31H,9-11H2,1-2H3/t13-,22+/m0/s1
InChIKeyULFGYSKCPYLJGP-WHEQGISXSA-N
XLogP4.54
TPSA76.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[7-methoxy-2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-1,3-benzoxazol-5-yl]methanol
CID 167274457
2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)siletan-1-yl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazole-5-carbaldehyde
CID 166557016
trans-(1R,2R)-2-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]cyclobutan-1-ol
CID 166558007
5-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazole
CID 171820417
4-[3-[5-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
CID 166557335
2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-5-(morpholin-4-ylmethyl)-7-(trifluoromethyl)-1,3-benzoxazole
CID 166557961
2-[3-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazole
CID 166556821
5-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-phenyl-7-(trifluoromethyl)-1,3-benzoxazole
CID 171820360
cis-(1S,2R)-2-[[dideuterio-[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]amino]cyclopentan-1-ol
CID 166556782
1-cyclopropyl-2-[[2-[6-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]ethanol
CID 175544321
2-[2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazole-5-carboxylic acid
CID 175544351
1-[[2-[6-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]butan-2-ol
CID 175544303

Frequently Asked Questions

What is the IUPAC name of CID 166557272?
The IUPAC name of CID 166557272 (CID 166557272) is not available.
What is the SMILES notation for CID 166557272?
The canonical SMILES for CID 166557272 is C[C@@H]1C[Si][C@](c2cccc(-c3nc4cc(CO)cc(C(F)(F)F)c4o3)c2)(c2nncn2C)C1.
What is the InChIKey of CID 166557272?
The InChIKey is ULFGYSKCPYLJGP-WHEQGISXSA-N. The full InChI is InChI=1S/C23H21F3N4O2Si/c1-13-9-22(33-11-13,21-29-27-12-30(21)2)16-5-3-4-15(8-16)20-28-18-7-14(10-31)6-17(19(18)32-20)23(24,25)26/h3-8,12-13,31H,9-11H2,1-2H3/t13-,22+/m0/s1.
What are the key properties of CID 166557272?
CID 166557272 has a molecular weight of 470.53 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166557272 is sourced from PubChem (CID 166557272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).