5-[2-(2,5-dimethylphenyl)ethynyl]-1-(1-propylpyrazol-4-yl)benzimidazole;pentane;propane;1-[4-(trifluoromethyl)-2-pyridinyl]propan-1-one

C40H50F3N5O — CID 142379626

IUPAC5-[2-(2,5-dimethylphenyl)ethynyl]-1-(1-propylpyrazol-4-yl)benzimidazole;pentane;propane;1-[4-(trifluoromethyl)-2-pyridinyl]propan-1-one
SMILESCCC.CCC(=O)c1cc(C(F)(F)F)ccn1.CCCCC.CCCn1cc(-n2cnc3cc(C#Cc4cc(C)ccc4C)ccc32)cn1
InChIInChI=1S/C23H22N4.C9H8F3NO.C5H12.C3H8/c1-4-11-26-15-21(14-25-26)27-16-24-22-13-19(8-10-23(22)27)7-9-20-12-17(2)5-6-18(20)3;1-2-8(14)7-5-6(3-4-13-7)9(10,11)12;1-3-5-4-2;1-3-2/h5-6,8,10,12-16H,4,11H2,1-3H3;3-5H,2H2,1H3;3-5H2,1-2H3;3H2,1-2H3
InChIKeyWEKWIKKIHIFYRP-UHFFFAOYSA-N
MW673.87 g/mol
LogP10.95
Rot. Bonds7

About 5-[2-(2,5-dimethylphenyl)ethynyl]-1-(1-propylpyrazol-4-yl)benzimidazole;pentane;propane;1-[4-(trifluoromethyl)-2-pyridinyl]propan-1-one

5-[2-(2,5-dimethylphenyl)ethynyl]-1-(1-propylpyrazol-4-yl)benzimidazole;pentane;propane;1-[4-(trifluoromethyl)-2-pyridinyl]propan-1-one (PubChem CID 142379626) has the molecular formula C40H50F3N5O and a molecular weight of 673.87 g/mol. Its IUPAC name is 5-[2-(2,5-dimethylphenyl)ethynyl]-1-(1-propylpyrazol-4-yl)benzimidazole;pentane;propane;1-[4-(trifluoromethyl)-2-pyridinyl]propan-1-one.

Molecular Properties

Compound Name5-[2-(2,5-dimethylphenyl)ethynyl]-1-(1-propylpyrazol-4-yl)benzimidazole;pentane;propane;1-[4-(trifluoromethyl)-2-pyridinyl]propan-1-one
PubChem CID142379626
Molecular FormulaC40H50F3N5O
Molecular Weight673.87 g/mol
Exact Mass673.40
IUPAC Name5-[2-(2,5-dimethylphenyl)ethynyl]-1-(1-propylpyrazol-4-yl)benzimidazole;pentane;propane;1-[4-(trifluoromethyl)-2-pyridinyl]propan-1-one
SMILESCCC.CCC(=O)c1cc(C(F)(F)F)ccn1.CCCCC.CCCn1cc(-n2cnc3cc(C#Cc4cc(C)ccc4C)ccc32)cn1
InChIInChI=1S/C23H22N4.C9H8F3NO.C5H12.C3H8/c1-4-11-26-15-21(14-25-26)27-16-24-22-13-19(8-10-23(22)27)7-9-20-12-17(2)5-6-18(20)3;1-2-8(14)7-5-6(3-4-13-7)9(10,11)12;1-3-5-4-2;1-3-2/h5-6,8,10,12-16H,4,11H2,1-3H3;3-5H,2H2,1H3;3-5H2,1-2H3;3H2,1-2H3
InChIKeyWEKWIKKIHIFYRP-UHFFFAOYSA-N
XLogP10.95
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.87
LogP ≤ 510.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,5-dimethylphenyl)ethynyl]-1-(1-propylpyrazol-4-yl)benzimidazole;pentane;propane;1-[4-(trifluoromethyl)-2-pyridinyl]propan-1-one?
The IUPAC name of 5-[2-(2,5-dimethylphenyl)ethynyl]-1-(1-propylpyrazol-4-yl)benzimidazole;pentane;propane;1-[4-(trifluoromethyl)-2-pyridinyl]propan-1-one (CID 142379626) is 5-[2-(2,5-dimethylphenyl)ethynyl]-1-(1-propylpyrazol-4-yl)benzimidazole;pentane;propane;1-[4-(trifluoromethyl)-2-pyridinyl]propan-1-one.
What is the SMILES notation for 5-[2-(2,5-dimethylphenyl)ethynyl]-1-(1-propylpyrazol-4-yl)benzimidazole;pentane;propane;1-[4-(trifluoromethyl)-2-pyridinyl]propan-1-one?
The canonical SMILES for 5-[2-(2,5-dimethylphenyl)ethynyl]-1-(1-propylpyrazol-4-yl)benzimidazole;pentane;propane;1-[4-(trifluoromethyl)-2-pyridinyl]propan-1-one is CCC.CCC(=O)c1cc(C(F)(F)F)ccn1.CCCCC.CCCn1cc(-n2cnc3cc(C#Cc4cc(C)ccc4C)ccc32)cn1.
What is the InChIKey of 5-[2-(2,5-dimethylphenyl)ethynyl]-1-(1-propylpyrazol-4-yl)benzimidazole;pentane;propane;1-[4-(trifluoromethyl)-2-pyridinyl]propan-1-one?
The InChIKey is WEKWIKKIHIFYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4.C9H8F3NO.C5H12.C3H8/c1-4-11-26-15-21(14-25-26)27-16-24-22-13-19(8-10-23(22)27)7-9-20-12-17(2)5-6-18(20)3;1-2-8(14)7-5-6(3-4-13-7)9(10,11)12;1-3-5-4-2;1-3-2/h5-6,8,10,12-16H,4,11H2,1-3H3;3-5H,2H2,1H3;3-5H2,1-2H3;3H2,1-2H3.
What are the key properties of 5-[2-(2,5-dimethylphenyl)ethynyl]-1-(1-propylpyrazol-4-yl)benzimidazole;pentane;propane;1-[4-(trifluoromethyl)-2-pyridinyl]propan-1-one?
5-[2-(2,5-dimethylphenyl)ethynyl]-1-(1-propylpyrazol-4-yl)benzimidazole;pentane;propane;1-[4-(trifluoromethyl)-2-pyridinyl]propan-1-one has a molecular weight of 673.87 g/mol, XLogP of 10.95, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,5-dimethylphenyl)ethynyl]-1-(1-propylpyrazol-4-yl)benzimidazole;pentane;propane;1-[4-(trifluoromethyl)-2-pyridinyl]propan-1-one is sourced from PubChem (CID 142379626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).