2-[4-[2-(3-carboxy-4-methylphenoxy)-6-chloro-1H-benzimidazol-5-yl]phenyl]propan-2-ylazanium;2,2,2-trifluoroacetate

C26H23ClF3N3O5 — CID 87533447

IUPAC2-[4-[2-(3-carboxy-4-methylphenoxy)-6-chloro-1H-benzimidazol-5-yl]phenyl]propan-2-ylazanium;2,2,2-trifluoroacetate
SMILESCc1ccc(Oc2nc3cc(-c4ccc(C(C)(C)[NH3+])cc4)c(Cl)cc3[nH]2)cc1C(=O)O.O=C([O-])C(F)(F)F
InChIInChI=1S/C24H22ClN3O3.C2HF3O2/c1-13-4-9-16(10-17(13)22(29)30)31-23-27-20-11-18(19(25)12-21(20)28-23)14-5-7-15(8-6-14)24(2,3)26;3-2(4,5)1(6)7/h4-12H,26H2,1-3H3,(H,27,28)(H,29,30);(H,6,7)
InChIKeyROLDGPOZPDCTAC-UHFFFAOYSA-N
MW549.93 g/mol
LogP4.46
Rot. Bonds5

About 2-[4-[2-(3-carboxy-4-methylphenoxy)-6-chloro-1H-benzimidazol-5-yl]phenyl]propan-2-ylazanium;2,2,2-trifluoroacetate

2-[4-[2-(3-carboxy-4-methylphenoxy)-6-chloro-1H-benzimidazol-5-yl]phenyl]propan-2-ylazanium;2,2,2-trifluoroacetate (PubChem CID 87533447) has the molecular formula C26H23ClF3N3O5 and a molecular weight of 549.93 g/mol. Its IUPAC name is 2-[4-[2-(3-carboxy-4-methylphenoxy)-6-chloro-1H-benzimidazol-5-yl]phenyl]propan-2-ylazanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-[4-[2-(3-carboxy-4-methylphenoxy)-6-chloro-1H-benzimidazol-5-yl]phenyl]propan-2-ylazanium;2,2,2-trifluoroacetate
PubChem CID87533447
Molecular FormulaC26H23ClF3N3O5
Molecular Weight549.93 g/mol
Exact Mass549.13
IUPAC Name2-[4-[2-(3-carboxy-4-methylphenoxy)-6-chloro-1H-benzimidazol-5-yl]phenyl]propan-2-ylazanium;2,2,2-trifluoroacetate
SMILESCc1ccc(Oc2nc3cc(-c4ccc(C(C)(C)[NH3+])cc4)c(Cl)cc3[nH]2)cc1C(=O)O.O=C([O-])C(F)(F)F
InChIInChI=1S/C24H22ClN3O3.C2HF3O2/c1-13-4-9-16(10-17(13)22(29)30)31-23-27-20-11-18(19(25)12-21(20)28-23)14-5-7-15(8-6-14)24(2,3)26;3-2(4,5)1(6)7/h4-12H,26H2,1-3H3,(H,27,28)(H,29,30);(H,6,7)
InChIKeyROLDGPOZPDCTAC-UHFFFAOYSA-N
XLogP4.46
TPSA142.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.93
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-carboxy-4-methylphenoxy)-6-chloro-1H-benzimidazol-5-yl]phenyl]propan-2-ylazanium;2,2,2-trifluoroacetate?
The IUPAC name of 2-[4-[2-(3-carboxy-4-methylphenoxy)-6-chloro-1H-benzimidazol-5-yl]phenyl]propan-2-ylazanium;2,2,2-trifluoroacetate (CID 87533447) is 2-[4-[2-(3-carboxy-4-methylphenoxy)-6-chloro-1H-benzimidazol-5-yl]phenyl]propan-2-ylazanium;2,2,2-trifluoroacetate.
What is the SMILES notation for 2-[4-[2-(3-carboxy-4-methylphenoxy)-6-chloro-1H-benzimidazol-5-yl]phenyl]propan-2-ylazanium;2,2,2-trifluoroacetate?
The canonical SMILES for 2-[4-[2-(3-carboxy-4-methylphenoxy)-6-chloro-1H-benzimidazol-5-yl]phenyl]propan-2-ylazanium;2,2,2-trifluoroacetate is Cc1ccc(Oc2nc3cc(-c4ccc(C(C)(C)[NH3+])cc4)c(Cl)cc3[nH]2)cc1C(=O)O.O=C([O-])C(F)(F)F.
What is the InChIKey of 2-[4-[2-(3-carboxy-4-methylphenoxy)-6-chloro-1H-benzimidazol-5-yl]phenyl]propan-2-ylazanium;2,2,2-trifluoroacetate?
The InChIKey is ROLDGPOZPDCTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O3.C2HF3O2/c1-13-4-9-16(10-17(13)22(29)30)31-23-27-20-11-18(19(25)12-21(20)28-23)14-5-7-15(8-6-14)24(2,3)26;3-2(4,5)1(6)7/h4-12H,26H2,1-3H3,(H,27,28)(H,29,30);(H,6,7).
What are the key properties of 2-[4-[2-(3-carboxy-4-methylphenoxy)-6-chloro-1H-benzimidazol-5-yl]phenyl]propan-2-ylazanium;2,2,2-trifluoroacetate?
2-[4-[2-(3-carboxy-4-methylphenoxy)-6-chloro-1H-benzimidazol-5-yl]phenyl]propan-2-ylazanium;2,2,2-trifluoroacetate has a molecular weight of 549.93 g/mol, XLogP of 4.46, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3-carboxy-4-methylphenoxy)-6-chloro-1H-benzimidazol-5-yl]phenyl]propan-2-ylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 87533447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).