4-[4-[1-(6-chloro-1H-benzimidazol-2-yl)propyl]cyclohexyl]-6-(trifluoromethyl)quinoline

C26H25ClF3N3 — CID 134285274

IUPAC4-[4-[1-(6-chloro-1H-benzimidazol-2-yl)propyl]cyclohexyl]-6-(trifluoromethyl)quinoline
SMILESCCC(c1nc2ccc(Cl)cc2[nH]1)C1CCC(c2ccnc3ccc(C(F)(F)F)cc23)CC1
InChIInChI=1S/C26H25ClF3N3/c1-2-19(25-32-23-10-8-18(27)14-24(23)33-25)15-3-5-16(6-4-15)20-11-12-31-22-9-7-17(13-21(20)22)26(28,29)30/h7-16,19H,2-6H2,1H3,(H,32,33)
InChIKeyJMHCFTPAADMLBR-UHFFFAOYSA-N
MW471.95 g/mol
LogP8.25
Rot. Bonds4

About 4-[4-[1-(6-chloro-1H-benzimidazol-2-yl)propyl]cyclohexyl]-6-(trifluoromethyl)quinoline

4-[4-[1-(6-chloro-1H-benzimidazol-2-yl)propyl]cyclohexyl]-6-(trifluoromethyl)quinoline (PubChem CID 134285274) has the molecular formula C26H25ClF3N3 and a molecular weight of 471.95 g/mol. Its IUPAC name is 4-[4-[1-(6-chloro-1H-benzimidazol-2-yl)propyl]cyclohexyl]-6-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name4-[4-[1-(6-chloro-1H-benzimidazol-2-yl)propyl]cyclohexyl]-6-(trifluoromethyl)quinoline
PubChem CID134285274
Molecular FormulaC26H25ClF3N3
Molecular Weight471.95 g/mol
Exact Mass471.17
IUPAC Name4-[4-[1-(6-chloro-1H-benzimidazol-2-yl)propyl]cyclohexyl]-6-(trifluoromethyl)quinoline
SMILESCCC(c1nc2ccc(Cl)cc2[nH]1)C1CCC(c2ccnc3ccc(C(F)(F)F)cc23)CC1
InChIInChI=1S/C26H25ClF3N3/c1-2-19(25-32-23-10-8-18(27)14-24(23)33-25)15-3-5-16(6-4-15)20-11-12-31-22-9-7-17(13-21(20)22)26(28,29)30/h7-16,19H,2-6H2,1H3,(H,32,33)
InChIKeyJMHCFTPAADMLBR-UHFFFAOYSA-N
XLogP8.25
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.95
LogP ≤ 58.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(6-chloro-1H-benzimidazol-2-yl)propyl]cyclohexyl]-6-(trifluoromethyl)quinoline?
The IUPAC name of 4-[4-[1-(6-chloro-1H-benzimidazol-2-yl)propyl]cyclohexyl]-6-(trifluoromethyl)quinoline (CID 134285274) is 4-[4-[1-(6-chloro-1H-benzimidazol-2-yl)propyl]cyclohexyl]-6-(trifluoromethyl)quinoline.
What is the SMILES notation for 4-[4-[1-(6-chloro-1H-benzimidazol-2-yl)propyl]cyclohexyl]-6-(trifluoromethyl)quinoline?
The canonical SMILES for 4-[4-[1-(6-chloro-1H-benzimidazol-2-yl)propyl]cyclohexyl]-6-(trifluoromethyl)quinoline is CCC(c1nc2ccc(Cl)cc2[nH]1)C1CCC(c2ccnc3ccc(C(F)(F)F)cc23)CC1.
What is the InChIKey of 4-[4-[1-(6-chloro-1H-benzimidazol-2-yl)propyl]cyclohexyl]-6-(trifluoromethyl)quinoline?
The InChIKey is JMHCFTPAADMLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF3N3/c1-2-19(25-32-23-10-8-18(27)14-24(23)33-25)15-3-5-16(6-4-15)20-11-12-31-22-9-7-17(13-21(20)22)26(28,29)30/h7-16,19H,2-6H2,1H3,(H,32,33).
What are the key properties of 4-[4-[1-(6-chloro-1H-benzimidazol-2-yl)propyl]cyclohexyl]-6-(trifluoromethyl)quinoline?
4-[4-[1-(6-chloro-1H-benzimidazol-2-yl)propyl]cyclohexyl]-6-(trifluoromethyl)quinoline has a molecular weight of 471.95 g/mol, XLogP of 8.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(6-chloro-1H-benzimidazol-2-yl)propyl]cyclohexyl]-6-(trifluoromethyl)quinoline is sourced from PubChem (CID 134285274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).