CID 166753197

C46H48Cl2FN5O6 — CID 166753197

IUPAC—
SMILESCN1C(C(=O)O)[C@H](c2cccc(Cl)c2F)C2(C(=O)N(CCCCCCCC#Cc3ccc4c(c3)n(C)c(=O)n4C3CCC(=O)NC3=O)c3cc(Cl)ccc32)C12CCCCC2
InChIInChI=1S/C46H48Cl2FN5O6/c1-51-36-26-28(17-20-33(36)54(44(51)60)34-21-22-37(55)50-41(34)56)14-9-6-4-3-5-7-12-25-53-35-27-29(47)18-19-31(35)46(43(53)59)38(30-15-13-16-32(48)39(30)49)40(42(57)58)52(2)45(46)23-10-8-11-24-45/h13,15-20,26-27,34,38,40H,3-8,10-12,21-25H2,1-2H3,(H,57,58)(H,50,55,56)/t34?,38-,40?,46?/m0/s1
InChIKeyQCSMCCFOTLFGOM-PRJDLMMESA-N
MW856.82 g/mol
LogP7.63
Rot. Bonds10

About CID 166753197

CID 166753197 (PubChem CID 166753197) has the molecular formula C46H48Cl2FN5O6 and a molecular weight of 856.82 g/mol.

Molecular Properties

Compound NameCID 166753197
PubChem CID166753197
Molecular FormulaC46H48Cl2FN5O6
Molecular Weight856.82 g/mol
Exact Mass855.30
IUPAC Name—
SMILESCN1C(C(=O)O)[C@H](c2cccc(Cl)c2F)C2(C(=O)N(CCCCCCCC#Cc3ccc4c(c3)n(C)c(=O)n4C3CCC(=O)NC3=O)c3cc(Cl)ccc32)C12CCCCC2
InChIInChI=1S/C46H48Cl2FN5O6/c1-51-36-26-28(17-20-33(36)54(44(51)60)34-21-22-37(55)50-41(34)56)14-9-6-4-3-5-7-12-25-53-35-27-29(47)18-19-31(35)46(43(53)59)38(30-15-13-16-32(48)39(30)49)40(42(57)58)52(2)45(46)23-10-8-11-24-45/h13,15-20,26-27,34,38,40H,3-8,10-12,21-25H2,1-2H3,(H,57,58)(H,50,55,56)/t34?,38-,40?,46?/m0/s1
InChIKeyQCSMCCFOTLFGOM-PRJDLMMESA-N
XLogP7.63
TPSA133.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.82
LogP ≤ 57.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

CID 156860945
CID 156860945
3-[3-methyl-2-oxo-5-(6-oxohept-1-ynyl)benzimidazol-1-yl]piperidine-2,6-dione
CID 174173255
CID 156861014
CID 156861014
CID 176612079
CID 176612079
CID 170673520
CID 170673520
CID 176612218
CID 176612218
CID 175866228
CID 175866228
CID 176612299
CID 176612299
CID 176612131
CID 176612131
[1-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]but-3-ynyl]piperidin-4-yl]carbamic acid
CID 175982956
CID 175866251
CID 175866251
CID 176612274
CID 176612274

Frequently Asked Questions

What is the IUPAC name of CID 166753197?
The IUPAC name of CID 166753197 (CID 166753197) is not available.
What is the SMILES notation for CID 166753197?
The canonical SMILES for CID 166753197 is CN1C(C(=O)O)[C@H](c2cccc(Cl)c2F)C2(C(=O)N(CCCCCCCC#Cc3ccc4c(c3)n(C)c(=O)n4C3CCC(=O)NC3=O)c3cc(Cl)ccc32)C12CCCCC2.
What is the InChIKey of CID 166753197?
The InChIKey is QCSMCCFOTLFGOM-PRJDLMMESA-N. The full InChI is InChI=1S/C46H48Cl2FN5O6/c1-51-36-26-28(17-20-33(36)54(44(51)60)34-21-22-37(55)50-41(34)56)14-9-6-4-3-5-7-12-25-53-35-27-29(47)18-19-31(35)46(43(53)59)38(30-15-13-16-32(48)39(30)49)40(42(57)58)52(2)45(46)23-10-8-11-24-45/h13,15-20,26-27,34,38,40H,3-8,10-12,21-25H2,1-2H3,(H,57,58)(H,50,55,56)/t34?,38-,40?,46?/m0/s1.
What are the key properties of CID 166753197?
CID 166753197 has a molecular weight of 856.82 g/mol, XLogP of 7.63, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166753197 is sourced from PubChem (CID 166753197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).