2-[(4-methylphenyl)-[2-(4-methylphenyl)-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]benzimidazol-5-yl]methyl]-1,3-thiazole

C31H29F3N4O2S2 — CID 162598574

IUPAC2-[(4-methylphenyl)-[2-(4-methylphenyl)-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]benzimidazol-5-yl]methyl]-1,3-thiazole
SMILESCc1ccc(-c2nc3ccc(C(c4ccc(C)cc4)c4nccs4)cc3n2C2CCN(S(=O)(=O)C(F)(F)F)CC2)cc1
InChIInChI=1S/C31H29F3N4O2S2/c1-20-3-7-22(8-4-20)28(30-35-15-18-41-30)24-11-12-26-27(19-24)38(29(36-26)23-9-5-21(2)6-10-23)25-13-16-37(17-14-25)42(39,40)31(32,33)34/h3-12,15,18-19,25,28H,13-14,16-17H2,1-2H3
InChIKeyXPGRRVZVVXCANO-UHFFFAOYSA-N
MW610.73 g/mol
LogP7.44
Rot. Bonds6

About 2-[(4-methylphenyl)-[2-(4-methylphenyl)-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]benzimidazol-5-yl]methyl]-1,3-thiazole

2-[(4-methylphenyl)-[2-(4-methylphenyl)-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]benzimidazol-5-yl]methyl]-1,3-thiazole (PubChem CID 162598574) has the molecular formula C31H29F3N4O2S2 and a molecular weight of 610.73 g/mol. Its IUPAC name is 2-[(4-methylphenyl)-[2-(4-methylphenyl)-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]benzimidazol-5-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[(4-methylphenyl)-[2-(4-methylphenyl)-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]benzimidazol-5-yl]methyl]-1,3-thiazole
PubChem CID162598574
Molecular FormulaC31H29F3N4O2S2
Molecular Weight610.73 g/mol
Exact Mass610.17
IUPAC Name2-[(4-methylphenyl)-[2-(4-methylphenyl)-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]benzimidazol-5-yl]methyl]-1,3-thiazole
SMILESCc1ccc(-c2nc3ccc(C(c4ccc(C)cc4)c4nccs4)cc3n2C2CCN(S(=O)(=O)C(F)(F)F)CC2)cc1
InChIInChI=1S/C31H29F3N4O2S2/c1-20-3-7-22(8-4-20)28(30-35-15-18-41-30)24-11-12-26-27(19-24)38(29(36-26)23-9-5-21(2)6-10-23)25-13-16-37(17-14-25)42(39,40)31(32,33)34/h3-12,15,18-19,25,28H,13-14,16-17H2,1-2H3
InChIKeyXPGRRVZVVXCANO-UHFFFAOYSA-N
XLogP7.44
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.73
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)-[2-(4-methylphenyl)-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]benzimidazol-5-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-[(4-methylphenyl)-[2-(4-methylphenyl)-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]benzimidazol-5-yl]methyl]-1,3-thiazole (CID 162598574) is 2-[(4-methylphenyl)-[2-(4-methylphenyl)-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]benzimidazol-5-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-[(4-methylphenyl)-[2-(4-methylphenyl)-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]benzimidazol-5-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-[(4-methylphenyl)-[2-(4-methylphenyl)-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]benzimidazol-5-yl]methyl]-1,3-thiazole is Cc1ccc(-c2nc3ccc(C(c4ccc(C)cc4)c4nccs4)cc3n2C2CCN(S(=O)(=O)C(F)(F)F)CC2)cc1.
What is the InChIKey of 2-[(4-methylphenyl)-[2-(4-methylphenyl)-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]benzimidazol-5-yl]methyl]-1,3-thiazole?
The InChIKey is XPGRRVZVVXCANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N4O2S2/c1-20-3-7-22(8-4-20)28(30-35-15-18-41-30)24-11-12-26-27(19-24)38(29(36-26)23-9-5-21(2)6-10-23)25-13-16-37(17-14-25)42(39,40)31(32,33)34/h3-12,15,18-19,25,28H,13-14,16-17H2,1-2H3.
What are the key properties of 2-[(4-methylphenyl)-[2-(4-methylphenyl)-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]benzimidazol-5-yl]methyl]-1,3-thiazole?
2-[(4-methylphenyl)-[2-(4-methylphenyl)-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]benzimidazol-5-yl]methyl]-1,3-thiazole has a molecular weight of 610.73 g/mol, XLogP of 7.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)-[2-(4-methylphenyl)-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]benzimidazol-5-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 162598574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).