2-[[2-(azetidin-3-yl)-3-[2-(3-chlorophenyl)ethyl]benzimidazol-5-yl]-(4-chlorophenyl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid

C30H25Cl2F3N4O2S — CID 126616199

IUPAC2-[[2-(azetidin-3-yl)-3-[2-(3-chlorophenyl)ethyl]benzimidazol-5-yl]-(4-chlorophenyl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESClc1ccc(C(c2ccc3nc(C4CNC4)n(CCc4cccc(Cl)c4)c3c2)c2nccs2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H24Cl2N4S.C2HF3O2/c29-22-7-4-19(5-8-22)26(28-32-11-13-35-28)20-6-9-24-25(15-20)34(27(33-24)21-16-31-17-21)12-10-18-2-1-3-23(30)14-18;3-2(4,5)1(6)7/h1-9,11,13-15,21,26,31H,10,12,16-17H2;(H,6,7)
InChIKeyIPIWEFAPRXQCIK-UHFFFAOYSA-N
MW633.52 g/mol
LogP7.54
Rot. Bonds7

About 2-[[2-(azetidin-3-yl)-3-[2-(3-chlorophenyl)ethyl]benzimidazol-5-yl]-(4-chlorophenyl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid

2-[[2-(azetidin-3-yl)-3-[2-(3-chlorophenyl)ethyl]benzimidazol-5-yl]-(4-chlorophenyl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid (PubChem CID 126616199) has the molecular formula C30H25Cl2F3N4O2S and a molecular weight of 633.52 g/mol. Its IUPAC name is 2-[[2-(azetidin-3-yl)-3-[2-(3-chlorophenyl)ethyl]benzimidazol-5-yl]-(4-chlorophenyl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[2-(azetidin-3-yl)-3-[2-(3-chlorophenyl)ethyl]benzimidazol-5-yl]-(4-chlorophenyl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
PubChem CID126616199
Molecular FormulaC30H25Cl2F3N4O2S
Molecular Weight633.52 g/mol
Exact Mass632.10
IUPAC Name2-[[2-(azetidin-3-yl)-3-[2-(3-chlorophenyl)ethyl]benzimidazol-5-yl]-(4-chlorophenyl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESClc1ccc(C(c2ccc3nc(C4CNC4)n(CCc4cccc(Cl)c4)c3c2)c2nccs2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H24Cl2N4S.C2HF3O2/c29-22-7-4-19(5-8-22)26(28-32-11-13-35-28)20-6-9-24-25(15-20)34(27(33-24)21-16-31-17-21)12-10-18-2-1-3-23(30)14-18;3-2(4,5)1(6)7/h1-9,11,13-15,21,26,31H,10,12,16-17H2;(H,6,7)
InChIKeyIPIWEFAPRXQCIK-UHFFFAOYSA-N
XLogP7.54
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.52
LogP ≤ 57.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[2-(azetidin-3-yl)-3-[2-(3-chlorophenyl)ethyl]benzimidazol-5-yl]-(4-chlorophenyl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(azetidin-3-yl)-3-[2-(3-chlorophenyl)ethyl]benzimidazol-5-yl]-(4-chlorophenyl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[2-(azetidin-3-yl)-3-[2-(3-chlorophenyl)ethyl]benzimidazol-5-yl]-(4-chlorophenyl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid (CID 126616199) is 2-[[2-(azetidin-3-yl)-3-[2-(3-chlorophenyl)ethyl]benzimidazol-5-yl]-(4-chlorophenyl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[2-(azetidin-3-yl)-3-[2-(3-chlorophenyl)ethyl]benzimidazol-5-yl]-(4-chlorophenyl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[2-(azetidin-3-yl)-3-[2-(3-chlorophenyl)ethyl]benzimidazol-5-yl]-(4-chlorophenyl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid is Clc1ccc(C(c2ccc3nc(C4CNC4)n(CCc4cccc(Cl)c4)c3c2)c2nccs2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[2-(azetidin-3-yl)-3-[2-(3-chlorophenyl)ethyl]benzimidazol-5-yl]-(4-chlorophenyl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The InChIKey is IPIWEFAPRXQCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl2N4S.C2HF3O2/c29-22-7-4-19(5-8-22)26(28-32-11-13-35-28)20-6-9-24-25(15-20)34(27(33-24)21-16-31-17-21)12-10-18-2-1-3-23(30)14-18;3-2(4,5)1(6)7/h1-9,11,13-15,21,26,31H,10,12,16-17H2;(H,6,7).
What are the key properties of 2-[[2-(azetidin-3-yl)-3-[2-(3-chlorophenyl)ethyl]benzimidazol-5-yl]-(4-chlorophenyl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
2-[[2-(azetidin-3-yl)-3-[2-(3-chlorophenyl)ethyl]benzimidazol-5-yl]-(4-chlorophenyl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid has a molecular weight of 633.52 g/mol, XLogP of 7.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(azetidin-3-yl)-3-[2-(3-chlorophenyl)ethyl]benzimidazol-5-yl]-(4-chlorophenyl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 126616199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).