4-methyl-1-[3-(1-methylpiperidin-4-yl)propyl]-5-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]benzimidazole

C28H32F3N5 — CID 42624347

IUPAC4-methyl-1-[3-(1-methylpiperidin-4-yl)propyl]-5-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]benzimidazole
SMILESCc1[nH]c(-c2ccc3c(ncn3CCCC3CCN(C)CC3)c2C)nc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H32F3N5/c1-18-23(27-33-19(2)26(34-27)21-6-8-22(9-7-21)28(29,30)31)10-11-24-25(18)32-17-36(24)14-4-5-20-12-15-35(3)16-13-20/h6-11,17,20H,4-5,12-16H2,1-3H3,(H,33,34)
InChIKeySTWUZFIKURLUNE-UHFFFAOYSA-N
MW495.59 g/mol
LogP6.85
Rot. Bonds6

About 4-methyl-1-[3-(1-methylpiperidin-4-yl)propyl]-5-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]benzimidazole

4-methyl-1-[3-(1-methylpiperidin-4-yl)propyl]-5-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]benzimidazole (PubChem CID 42624347) has the molecular formula C28H32F3N5 and a molecular weight of 495.59 g/mol. Its IUPAC name is 4-methyl-1-[3-(1-methylpiperidin-4-yl)propyl]-5-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]benzimidazole.

Molecular Properties

Compound Name4-methyl-1-[3-(1-methylpiperidin-4-yl)propyl]-5-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]benzimidazole
PubChem CID42624347
Molecular FormulaC28H32F3N5
Molecular Weight495.59 g/mol
Exact Mass495.26
IUPAC Name4-methyl-1-[3-(1-methylpiperidin-4-yl)propyl]-5-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]benzimidazole
SMILESCc1[nH]c(-c2ccc3c(ncn3CCCC3CCN(C)CC3)c2C)nc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H32F3N5/c1-18-23(27-33-19(2)26(34-27)21-6-8-22(9-7-21)28(29,30)31)10-11-24-25(18)32-17-36(24)14-4-5-20-12-15-35(3)16-13-20/h6-11,17,20H,4-5,12-16H2,1-3H3,(H,33,34)
InChIKeySTWUZFIKURLUNE-UHFFFAOYSA-N
XLogP6.85
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.59
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[3-(1-methylpiperidin-4-yl)propyl]-5-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]benzimidazole?
The IUPAC name of 4-methyl-1-[3-(1-methylpiperidin-4-yl)propyl]-5-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]benzimidazole (CID 42624347) is 4-methyl-1-[3-(1-methylpiperidin-4-yl)propyl]-5-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]benzimidazole.
What is the SMILES notation for 4-methyl-1-[3-(1-methylpiperidin-4-yl)propyl]-5-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]benzimidazole?
The canonical SMILES for 4-methyl-1-[3-(1-methylpiperidin-4-yl)propyl]-5-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]benzimidazole is Cc1[nH]c(-c2ccc3c(ncn3CCCC3CCN(C)CC3)c2C)nc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-methyl-1-[3-(1-methylpiperidin-4-yl)propyl]-5-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]benzimidazole?
The InChIKey is STWUZFIKURLUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N5/c1-18-23(27-33-19(2)26(34-27)21-6-8-22(9-7-21)28(29,30)31)10-11-24-25(18)32-17-36(24)14-4-5-20-12-15-35(3)16-13-20/h6-11,17,20H,4-5,12-16H2,1-3H3,(H,33,34).
What are the key properties of 4-methyl-1-[3-(1-methylpiperidin-4-yl)propyl]-5-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]benzimidazole?
4-methyl-1-[3-(1-methylpiperidin-4-yl)propyl]-5-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]benzimidazole has a molecular weight of 495.59 g/mol, XLogP of 6.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[3-(1-methylpiperidin-4-yl)propyl]-5-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]benzimidazole is sourced from PubChem (CID 42624347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).