2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazole

C30H18F6N4O2S — CID 155531522

IUPAC2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazole
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)n1c(-c2cn(-c3ccccc3)nc2-c2ccc(C(F)(F)F)cc2)nc2ccccc21
InChIInChI=1S/C30H18F6N4O2S/c31-29(32,33)20-12-10-19(11-13-20)27-24(18-39(38-27)22-6-2-1-3-7-22)28-37-25-8-4-5-9-26(25)40(28)43(41,42)23-16-14-21(15-17-23)30(34,35)36/h1-18H
InChIKeyPKELYIVQLAUTTN-UHFFFAOYSA-N
MW612.56 g/mol
LogP7.83
Rot. Bonds5

About 2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazole

2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazole (PubChem CID 155531522) has the molecular formula C30H18F6N4O2S and a molecular weight of 612.56 g/mol. Its IUPAC name is 2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazole.

Molecular Properties

Compound Name2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazole
PubChem CID155531522
Molecular FormulaC30H18F6N4O2S
Molecular Weight612.56 g/mol
Exact Mass612.11
IUPAC Name2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazole
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)n1c(-c2cn(-c3ccccc3)nc2-c2ccc(C(F)(F)F)cc2)nc2ccccc21
InChIInChI=1S/C30H18F6N4O2S/c31-29(32,33)20-12-10-19(11-13-20)27-24(18-39(38-27)22-6-2-1-3-7-22)28-37-25-8-4-5-9-26(25)40(28)43(41,42)23-16-14-21(15-17-23)30(34,35)36/h1-18H
InChIKeyPKELYIVQLAUTTN-UHFFFAOYSA-N
XLogP7.83
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.56
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazole?
The IUPAC name of 2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazole (CID 155531522) is 2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazole.
What is the SMILES notation for 2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazole?
The canonical SMILES for 2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazole is O=S(=O)(c1ccc(C(F)(F)F)cc1)n1c(-c2cn(-c3ccccc3)nc2-c2ccc(C(F)(F)F)cc2)nc2ccccc21.
What is the InChIKey of 2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazole?
The InChIKey is PKELYIVQLAUTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18F6N4O2S/c31-29(32,33)20-12-10-19(11-13-20)27-24(18-39(38-27)22-6-2-1-3-7-22)28-37-25-8-4-5-9-26(25)40(28)43(41,42)23-16-14-21(15-17-23)30(34,35)36/h1-18H.
What are the key properties of 2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazole?
2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazole has a molecular weight of 612.56 g/mol, XLogP of 7.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazole is sourced from PubChem (CID 155531522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).