2-[2-[[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carbonyl]amino]ethoxy]acetic acid

C21H18F3N5O5 — CID 155083586

IUPAC2-[2-[[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carbonyl]amino]ethoxy]acetic acid
SMILESCn1c(Nc2nc3ccc(C(F)(F)F)cc3o2)nc2cc(C(=O)NCCOCC(=O)O)ccc21
InChIInChI=1S/C21H18F3N5O5/c1-29-15-5-2-11(18(32)25-6-7-33-10-17(30)31)8-14(15)26-19(29)28-20-27-13-4-3-12(21(22,23)24)9-16(13)34-20/h2-5,8-9H,6-7,10H2,1H3,(H,25,32)(H,30,31)(H,26,27,28)
InChIKeyAOPQPHLHQIZBNJ-UHFFFAOYSA-N
MW477.40 g/mol
LogP3.31
Rot. Bonds8

About 2-[2-[[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carbonyl]amino]ethoxy]acetic acid

2-[2-[[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carbonyl]amino]ethoxy]acetic acid (PubChem CID 155083586) has the molecular formula C21H18F3N5O5 and a molecular weight of 477.40 g/mol. Its IUPAC name is 2-[2-[[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carbonyl]amino]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carbonyl]amino]ethoxy]acetic acid
PubChem CID155083586
Molecular FormulaC21H18F3N5O5
Molecular Weight477.40 g/mol
Exact Mass477.13
IUPAC Name2-[2-[[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carbonyl]amino]ethoxy]acetic acid
SMILESCn1c(Nc2nc3ccc(C(F)(F)F)cc3o2)nc2cc(C(=O)NCCOCC(=O)O)ccc21
InChIInChI=1S/C21H18F3N5O5/c1-29-15-5-2-11(18(32)25-6-7-33-10-17(30)31)8-14(15)26-19(29)28-20-27-13-4-3-12(21(22,23)24)9-16(13)34-20/h2-5,8-9H,6-7,10H2,1H3,(H,25,32)(H,30,31)(H,26,27,28)
InChIKeyAOPQPHLHQIZBNJ-UHFFFAOYSA-N
XLogP3.31
TPSA131.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.40
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carbonyl]amino]ethoxy]acetic acid?
The IUPAC name of 2-[2-[[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carbonyl]amino]ethoxy]acetic acid (CID 155083586) is 2-[2-[[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carbonyl]amino]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carbonyl]amino]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carbonyl]amino]ethoxy]acetic acid is Cn1c(Nc2nc3ccc(C(F)(F)F)cc3o2)nc2cc(C(=O)NCCOCC(=O)O)ccc21.
What is the InChIKey of 2-[2-[[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carbonyl]amino]ethoxy]acetic acid?
The InChIKey is AOPQPHLHQIZBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O5/c1-29-15-5-2-11(18(32)25-6-7-33-10-17(30)31)8-14(15)26-19(29)28-20-27-13-4-3-12(21(22,23)24)9-16(13)34-20/h2-5,8-9H,6-7,10H2,1H3,(H,25,32)(H,30,31)(H,26,27,28).
What are the key properties of 2-[2-[[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carbonyl]amino]ethoxy]acetic acid?
2-[2-[[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carbonyl]amino]ethoxy]acetic acid has a molecular weight of 477.40 g/mol, XLogP of 3.31, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carbonyl]amino]ethoxy]acetic acid is sourced from PubChem (CID 155083586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).