2-[1-(4-tert-butylphenyl)-2,2,2-trifluoro-1-hydroxyethyl]-N-[4-(cyclopropylsulfamoyl)phenyl]-3-ethylbenzimidazole-5-carboxamide

C31H33F3N4O4S — CID 164940323

IUPAC2-[1-(4-tert-butylphenyl)-2,2,2-trifluoro-1-hydroxyethyl]-N-[4-(cyclopropylsulfamoyl)phenyl]-3-ethylbenzimidazole-5-carboxamide
SMILESCCn1c(C(O)(c2ccc(C(C)(C)C)cc2)C(F)(F)F)nc2ccc(C(=O)Nc3ccc(S(=O)(=O)NC4CC4)cc3)cc21
InChIInChI=1S/C31H33F3N4O4S/c1-5-38-26-18-19(27(39)35-22-13-15-24(16-14-22)43(41,42)37-23-11-12-23)6-17-25(26)36-28(38)30(40,31(32,33)34)21-9-7-20(8-10-21)29(2,3)4/h6-10,13-18,23,37,40H,5,11-12H2,1-4H3,(H,35,39)
InChIKeyQEPYWHXYSWZHOA-UHFFFAOYSA-N
MW614.69 g/mol
LogP5.84
Rot. Bonds8

About 2-[1-(4-tert-butylphenyl)-2,2,2-trifluoro-1-hydroxyethyl]-N-[4-(cyclopropylsulfamoyl)phenyl]-3-ethylbenzimidazole-5-carboxamide

2-[1-(4-tert-butylphenyl)-2,2,2-trifluoro-1-hydroxyethyl]-N-[4-(cyclopropylsulfamoyl)phenyl]-3-ethylbenzimidazole-5-carboxamide (PubChem CID 164940323) has the molecular formula C31H33F3N4O4S and a molecular weight of 614.69 g/mol. Its IUPAC name is 2-[1-(4-tert-butylphenyl)-2,2,2-trifluoro-1-hydroxyethyl]-N-[4-(cyclopropylsulfamoyl)phenyl]-3-ethylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[1-(4-tert-butylphenyl)-2,2,2-trifluoro-1-hydroxyethyl]-N-[4-(cyclopropylsulfamoyl)phenyl]-3-ethylbenzimidazole-5-carboxamide
PubChem CID164940323
Molecular FormulaC31H33F3N4O4S
Molecular Weight614.69 g/mol
Exact Mass614.22
IUPAC Name2-[1-(4-tert-butylphenyl)-2,2,2-trifluoro-1-hydroxyethyl]-N-[4-(cyclopropylsulfamoyl)phenyl]-3-ethylbenzimidazole-5-carboxamide
SMILESCCn1c(C(O)(c2ccc(C(C)(C)C)cc2)C(F)(F)F)nc2ccc(C(=O)Nc3ccc(S(=O)(=O)NC4CC4)cc3)cc21
InChIInChI=1S/C31H33F3N4O4S/c1-5-38-26-18-19(27(39)35-22-13-15-24(16-14-22)43(41,42)37-23-11-12-23)6-17-25(26)36-28(38)30(40,31(32,33)34)21-9-7-20(8-10-21)29(2,3)4/h6-10,13-18,23,37,40H,5,11-12H2,1-4H3,(H,35,39)
InChIKeyQEPYWHXYSWZHOA-UHFFFAOYSA-N
XLogP5.84
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.69
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-tert-butylphenyl)-2,2,2-trifluoro-1-hydroxyethyl]-N-[4-(cyclopropylsulfamoyl)phenyl]-3-ethylbenzimidazole-5-carboxamide?
The IUPAC name of 2-[1-(4-tert-butylphenyl)-2,2,2-trifluoro-1-hydroxyethyl]-N-[4-(cyclopropylsulfamoyl)phenyl]-3-ethylbenzimidazole-5-carboxamide (CID 164940323) is 2-[1-(4-tert-butylphenyl)-2,2,2-trifluoro-1-hydroxyethyl]-N-[4-(cyclopropylsulfamoyl)phenyl]-3-ethylbenzimidazole-5-carboxamide.
What is the SMILES notation for 2-[1-(4-tert-butylphenyl)-2,2,2-trifluoro-1-hydroxyethyl]-N-[4-(cyclopropylsulfamoyl)phenyl]-3-ethylbenzimidazole-5-carboxamide?
The canonical SMILES for 2-[1-(4-tert-butylphenyl)-2,2,2-trifluoro-1-hydroxyethyl]-N-[4-(cyclopropylsulfamoyl)phenyl]-3-ethylbenzimidazole-5-carboxamide is CCn1c(C(O)(c2ccc(C(C)(C)C)cc2)C(F)(F)F)nc2ccc(C(=O)Nc3ccc(S(=O)(=O)NC4CC4)cc3)cc21.
What is the InChIKey of 2-[1-(4-tert-butylphenyl)-2,2,2-trifluoro-1-hydroxyethyl]-N-[4-(cyclopropylsulfamoyl)phenyl]-3-ethylbenzimidazole-5-carboxamide?
The InChIKey is QEPYWHXYSWZHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N4O4S/c1-5-38-26-18-19(27(39)35-22-13-15-24(16-14-22)43(41,42)37-23-11-12-23)6-17-25(26)36-28(38)30(40,31(32,33)34)21-9-7-20(8-10-21)29(2,3)4/h6-10,13-18,23,37,40H,5,11-12H2,1-4H3,(H,35,39).
What are the key properties of 2-[1-(4-tert-butylphenyl)-2,2,2-trifluoro-1-hydroxyethyl]-N-[4-(cyclopropylsulfamoyl)phenyl]-3-ethylbenzimidazole-5-carboxamide?
2-[1-(4-tert-butylphenyl)-2,2,2-trifluoro-1-hydroxyethyl]-N-[4-(cyclopropylsulfamoyl)phenyl]-3-ethylbenzimidazole-5-carboxamide has a molecular weight of 614.69 g/mol, XLogP of 5.84, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-tert-butylphenyl)-2,2,2-trifluoro-1-hydroxyethyl]-N-[4-(cyclopropylsulfamoyl)phenyl]-3-ethylbenzimidazole-5-carboxamide is sourced from PubChem (CID 164940323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).