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

C27H28ClF3N4O2S2 — CID 126616427

IUPAC2-[(4-chlorophenyl)-[2-(2-methylpropyl)-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]benzimidazol-5-yl]methyl]-1,3-thiazole
SMILESCC(C)Cc1nc2ccc(C(c3ccc(Cl)cc3)c3nccs3)cc2n1C1CCN(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C27H28ClF3N4O2S2/c1-17(2)15-24-33-22-8-5-19(25(26-32-11-14-38-26)18-3-6-20(28)7-4-18)16-23(22)35(24)21-9-12-34(13-10-21)39(36,37)27(29,30)31/h3-8,11,14,16-17,21,25H,9-10,12-13,15H2,1-2H3
InChIKeyDQMJINCCAWOSER-UHFFFAOYSA-N
MW597.13 g/mol
LogP7.01
Rot. Bonds7

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

2-[(4-chlorophenyl)-[2-(2-methylpropyl)-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]benzimidazol-5-yl]methyl]-1,3-thiazole (PubChem CID 126616427) has the molecular formula C27H28ClF3N4O2S2 and a molecular weight of 597.13 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)-[2-(2-methylpropyl)-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]benzimidazol-5-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[(4-chlorophenyl)-[2-(2-methylpropyl)-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]benzimidazol-5-yl]methyl]-1,3-thiazole
PubChem CID126616427
Molecular FormulaC27H28ClF3N4O2S2
Molecular Weight597.13 g/mol
Exact Mass596.13
IUPAC Name2-[(4-chlorophenyl)-[2-(2-methylpropyl)-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]benzimidazol-5-yl]methyl]-1,3-thiazole
SMILESCC(C)Cc1nc2ccc(C(c3ccc(Cl)cc3)c3nccs3)cc2n1C1CCN(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C27H28ClF3N4O2S2/c1-17(2)15-24-33-22-8-5-19(25(26-32-11-14-38-26)18-3-6-20(28)7-4-18)16-23(22)35(24)21-9-12-34(13-10-21)39(36,37)27(29,30)31/h3-8,11,14,16-17,21,25H,9-10,12-13,15H2,1-2H3
InChIKeyDQMJINCCAWOSER-UHFFFAOYSA-N
XLogP7.01
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.13
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)-[2-(2-methylpropyl)-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]benzimidazol-5-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-[(4-chlorophenyl)-[2-(2-methylpropyl)-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]benzimidazol-5-yl]methyl]-1,3-thiazole (CID 126616427) is 2-[(4-chlorophenyl)-[2-(2-methylpropyl)-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]benzimidazol-5-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-[(4-chlorophenyl)-[2-(2-methylpropyl)-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]benzimidazol-5-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-[(4-chlorophenyl)-[2-(2-methylpropyl)-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]benzimidazol-5-yl]methyl]-1,3-thiazole is CC(C)Cc1nc2ccc(C(c3ccc(Cl)cc3)c3nccs3)cc2n1C1CCN(S(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of 2-[(4-chlorophenyl)-[2-(2-methylpropyl)-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]benzimidazol-5-yl]methyl]-1,3-thiazole?
The InChIKey is DQMJINCCAWOSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF3N4O2S2/c1-17(2)15-24-33-22-8-5-19(25(26-32-11-14-38-26)18-3-6-20(28)7-4-18)16-23(22)35(24)21-9-12-34(13-10-21)39(36,37)27(29,30)31/h3-8,11,14,16-17,21,25H,9-10,12-13,15H2,1-2H3.
What are the key properties of 2-[(4-chlorophenyl)-[2-(2-methylpropyl)-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]benzimidazol-5-yl]methyl]-1,3-thiazole?
2-[(4-chlorophenyl)-[2-(2-methylpropyl)-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]benzimidazol-5-yl]methyl]-1,3-thiazole has a molecular weight of 597.13 g/mol, XLogP of 7.01, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)-[2-(2-methylpropyl)-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]benzimidazol-5-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 126616427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).