6-chloro-2-[1-[4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]propyl]-1H-benzimidazole

C22H23ClF3N3 — CID 134285121

IUPAC6-chloro-2-[1-[4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]propyl]-1H-benzimidazole
SMILESCCC(c1nc2ccc(Cl)cc2[nH]1)C1CCC(c2ccnc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H23ClF3N3/c1-2-17(21-28-18-8-7-16(23)12-19(18)29-21)14-5-3-13(4-6-14)15-9-10-27-20(11-15)22(24,25)26/h7-14,17H,2-6H2,1H3,(H,28,29)
InChIKeyTYKOUBAICYEHFP-UHFFFAOYSA-N
MW421.89 g/mol
LogP7.10
Rot. Bonds4

About 6-chloro-2-[1-[4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]propyl]-1H-benzimidazole

6-chloro-2-[1-[4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]propyl]-1H-benzimidazole (PubChem CID 134285121) has the molecular formula C22H23ClF3N3 and a molecular weight of 421.89 g/mol. Its IUPAC name is 6-chloro-2-[1-[4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]propyl]-1H-benzimidazole.

Molecular Properties

Compound Name6-chloro-2-[1-[4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]propyl]-1H-benzimidazole
PubChem CID134285121
Molecular FormulaC22H23ClF3N3
Molecular Weight421.89 g/mol
Exact Mass421.15
IUPAC Name6-chloro-2-[1-[4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]propyl]-1H-benzimidazole
SMILESCCC(c1nc2ccc(Cl)cc2[nH]1)C1CCC(c2ccnc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H23ClF3N3/c1-2-17(21-28-18-8-7-16(23)12-19(18)29-21)14-5-3-13(4-6-14)15-9-10-27-20(11-15)22(24,25)26/h7-14,17H,2-6H2,1H3,(H,28,29)
InChIKeyTYKOUBAICYEHFP-UHFFFAOYSA-N
XLogP7.10
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.89
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[1-[4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]propyl]-1H-benzimidazole?
The IUPAC name of 6-chloro-2-[1-[4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]propyl]-1H-benzimidazole (CID 134285121) is 6-chloro-2-[1-[4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]propyl]-1H-benzimidazole.
What is the SMILES notation for 6-chloro-2-[1-[4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]propyl]-1H-benzimidazole?
The canonical SMILES for 6-chloro-2-[1-[4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]propyl]-1H-benzimidazole is CCC(c1nc2ccc(Cl)cc2[nH]1)C1CCC(c2ccnc(C(F)(F)F)c2)CC1.
What is the InChIKey of 6-chloro-2-[1-[4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]propyl]-1H-benzimidazole?
The InChIKey is TYKOUBAICYEHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF3N3/c1-2-17(21-28-18-8-7-16(23)12-19(18)29-21)14-5-3-13(4-6-14)15-9-10-27-20(11-15)22(24,25)26/h7-14,17H,2-6H2,1H3,(H,28,29).
What are the key properties of 6-chloro-2-[1-[4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]propyl]-1H-benzimidazole?
6-chloro-2-[1-[4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]propyl]-1H-benzimidazole has a molecular weight of 421.89 g/mol, XLogP of 7.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[1-[4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]propyl]-1H-benzimidazole is sourced from PubChem (CID 134285121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).