CID 174040139

C34H30Cl2FN3O4Si — CID 174040139

IUPAC—
SMILESO=C(O)c1ccc2nc(CN3CCC(c4cccc5c4O[C@H](c4ccc(Cl)cc4Cl)C=C5F)CC3)n([C@@H]3[Si][C@H]3C3CCO3)c2c1
InChIInChI=1S/C34H30Cl2FN3O4Si/c35-20-5-6-22(24(36)15-20)29-16-25(37)23-3-1-2-21(31(23)44-29)18-8-11-39(12-9-18)17-30-38-26-7-4-19(34(41)42)14-27(26)40(30)33-32(45-33)28-10-13-43-28/h1-7,14-16,18,28-29,32-33H,8-13,17H2,(H,41,42)/t28?,29-,32-,33+/m0/s1
InChIKeyQTCUDQSQAIENIX-SWNPVNDUSA-N
MW662.62 g/mol
LogP7.66
Rot. Bonds7

About CID 174040139

CID 174040139 (PubChem CID 174040139) has the molecular formula C34H30Cl2FN3O4Si and a molecular weight of 662.62 g/mol.

Molecular Properties

Compound NameCID 174040139
PubChem CID174040139
Molecular FormulaC34H30Cl2FN3O4Si
Molecular Weight662.62 g/mol
Exact Mass661.14
IUPAC Name—
SMILESO=C(O)c1ccc2nc(CN3CCC(c4cccc5c4O[C@H](c4ccc(Cl)cc4Cl)C=C5F)CC3)n([C@@H]3[Si][C@H]3C3CCO3)c2c1
InChIInChI=1S/C34H30Cl2FN3O4Si/c35-20-5-6-22(24(36)15-20)29-16-25(37)23-3-1-2-21(31(23)44-29)18-8-11-39(12-9-18)17-30-38-26-7-4-19(34(41)42)14-27(26)40(30)33-32(45-33)28-10-13-43-28/h1-7,14-16,18,28-29,32-33H,8-13,17H2,(H,41,42)/t28?,29-,32-,33+/m0/s1
InChIKeyQTCUDQSQAIENIX-SWNPVNDUSA-N
XLogP7.66
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.62
LogP ≤ 57.66
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 174040136
CID 174040136
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-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-[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)-4-fluoro-2H-chromen-8-yl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 174239279
2-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-4-fluoro-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
CID 167451386
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-[(2S)-2-[4-chloro-2-(trideuteriomethoxy)phenyl]-4-fluoro-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
CID 167451412
amino 2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
CID 155725109
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

Frequently Asked Questions

What is the IUPAC name of CID 174040139?
The IUPAC name of CID 174040139 (CID 174040139) is not available.
What is the SMILES notation for CID 174040139?
The canonical SMILES for CID 174040139 is O=C(O)c1ccc2nc(CN3CCC(c4cccc5c4O[C@H](c4ccc(Cl)cc4Cl)C=C5F)CC3)n([C@@H]3[Si][C@H]3C3CCO3)c2c1.
What is the InChIKey of CID 174040139?
The InChIKey is QTCUDQSQAIENIX-SWNPVNDUSA-N. The full InChI is InChI=1S/C34H30Cl2FN3O4Si/c35-20-5-6-22(24(36)15-20)29-16-25(37)23-3-1-2-21(31(23)44-29)18-8-11-39(12-9-18)17-30-38-26-7-4-19(34(41)42)14-27(26)40(30)33-32(45-33)28-10-13-43-28/h1-7,14-16,18,28-29,32-33H,8-13,17H2,(H,41,42)/t28?,29-,32-,33+/m0/s1.
What are the key properties of CID 174040139?
CID 174040139 has a molecular weight of 662.62 g/mol, XLogP of 7.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174040139 is sourced from PubChem (CID 174040139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).