CID 174040136

C28H28FN3O4Si — CID 174040136

IUPAC—
SMILESO=C(O)c1ccc2nc(CN3CCC(c4cccc5c4OCC=C5F)CC3)n(C3[Si]C3[C@@H]3CCO3)c2c1
InChIInChI=1S/C28H28FN3O4Si/c29-20-8-12-36-25-18(2-1-3-19(20)25)16-6-10-31(11-7-16)15-24-30-21-5-4-17(28(33)34)14-22(21)32(24)27-26(37-27)23-9-13-35-23/h1-5,8,14,16,23,26-27H,6-7,9-13,15H2,(H,33,34)/t23-,26?,27?/m0/s1
InChIKeyFYKOKGHGZKDWNQ-IVINKASTSA-N
MW517.63 g/mol
LogP4.61
Rot. Bonds6

About CID 174040136

CID 174040136 (PubChem CID 174040136) has the molecular formula C28H28FN3O4Si and a molecular weight of 517.63 g/mol.

Molecular Properties

Compound NameCID 174040136
PubChem CID174040136
Molecular FormulaC28H28FN3O4Si
Molecular Weight517.63 g/mol
Exact Mass517.18
IUPAC Name—
SMILESO=C(O)c1ccc2nc(CN3CCC(c4cccc5c4OCC=C5F)CC3)n(C3[Si]C3[C@@H]3CCO3)c2c1
InChIInChI=1S/C28H28FN3O4Si/c29-20-8-12-36-25-18(2-1-3-19(20)25)16-6-10-31(11-7-16)15-24-30-21-5-4-17(28(33)34)14-22(21)32(24)27-26(37-27)23-9-13-35-23/h1-5,8,14,16,23,26-27H,6-7,9-13,15H2,(H,33,34)/t23-,26?,27?/m0/s1
InChIKeyFYKOKGHGZKDWNQ-IVINKASTSA-N
XLogP4.61
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.63
LogP ≤ 54.61
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

CID 174040139
CID 174040139
CID 174040057
CID 174040057
2-[[4-[(2R)-4-chloro-2-(4-chloro-2-fluorophenyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 167451338
2-[[4-[4-chloro-2-(4-chloro-2-fluorophenyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 174239304
2-[[4-[2-(4-cyano-2-fluorophenyl)-4-fluoro-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 167451382
2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-3H-1-benzofuran-7-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 175517335
2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzoxazol-7-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 166094988
2-[[4-[2-(4-chloro-2-fluorophenyl)-4-fluoro-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[1-[1-(fluoromethyl)cyclopropyl]ethyl]benzimidazole-5-carboxylic acid
CID 175858364
2-[[4-[(2R)-2-(4-carbamoyl-2-fluorophenyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 167451473
2-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-7-fluoro-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 171360912
2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]benzimidazole-5-carboxylic acid
CID 146609094
2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2-morpholin-4-ylethyl)benzimidazole-5-carboxylic acid
CID 146609169

Frequently Asked Questions

What is the IUPAC name of CID 174040136?
The IUPAC name of CID 174040136 (CID 174040136) is not available.
What is the SMILES notation for CID 174040136?
The canonical SMILES for CID 174040136 is O=C(O)c1ccc2nc(CN3CCC(c4cccc5c4OCC=C5F)CC3)n(C3[Si]C3[C@@H]3CCO3)c2c1.
What is the InChIKey of CID 174040136?
The InChIKey is FYKOKGHGZKDWNQ-IVINKASTSA-N. The full InChI is InChI=1S/C28H28FN3O4Si/c29-20-8-12-36-25-18(2-1-3-19(20)25)16-6-10-31(11-7-16)15-24-30-21-5-4-17(28(33)34)14-22(21)32(24)27-26(37-27)23-9-13-35-23/h1-5,8,14,16,23,26-27H,6-7,9-13,15H2,(H,33,34)/t23-,26?,27?/m0/s1.
What are the key properties of CID 174040136?
CID 174040136 has a molecular weight of 517.63 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174040136 is sourced from PubChem (CID 174040136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).