2-[4-[2-butyl-6-(carbamoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid

C28H27F3N4O5 — CID 67573324

IUPAC2-[4-[2-butyl-6-(carbamoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCCCCc1nc2ccc(NC(N)=O)cc2n1-c1ccc(-c2ccccc2C(=O)O)c(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H26N4O3.C2HF3O2/c1-3-4-9-24-29-22-13-10-17(28-26(27)33)15-23(22)30(24)18-11-12-19(16(2)14-18)20-7-5-6-8-21(20)25(31)32;3-2(4,5)1(6)7/h5-8,10-15H,3-4,9H2,1-2H3,(H,31,32)(H3,27,28,33);(H,6,7)
InChIKeyFTNXMSLIULFVMJ-UHFFFAOYSA-N
MW556.54 g/mol
LogP6.17
Rot. Bonds7

About 2-[4-[2-butyl-6-(carbamoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid

2-[4-[2-butyl-6-(carbamoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 67573324) has the molecular formula C28H27F3N4O5 and a molecular weight of 556.54 g/mol. Its IUPAC name is 2-[4-[2-butyl-6-(carbamoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-[2-butyl-6-(carbamoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID67573324
Molecular FormulaC28H27F3N4O5
Molecular Weight556.54 g/mol
Exact Mass556.19
IUPAC Name2-[4-[2-butyl-6-(carbamoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCCCCc1nc2ccc(NC(N)=O)cc2n1-c1ccc(-c2ccccc2C(=O)O)c(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H26N4O3.C2HF3O2/c1-3-4-9-24-29-22-13-10-17(28-26(27)33)15-23(22)30(24)18-11-12-19(16(2)14-18)20-7-5-6-8-21(20)25(31)32;3-2(4,5)1(6)7/h5-8,10-15H,3-4,9H2,1-2H3,(H,31,32)(H3,27,28,33);(H,6,7)
InChIKeyFTNXMSLIULFVMJ-UHFFFAOYSA-N
XLogP6.17
TPSA147.54 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.54
LogP ≤ 56.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-butyl-6-(carbamoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-[2-butyl-6-(carbamoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid (CID 67573324) is 2-[4-[2-butyl-6-(carbamoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-[2-butyl-6-(carbamoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-[2-butyl-6-(carbamoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid is CCCCc1nc2ccc(NC(N)=O)cc2n1-c1ccc(-c2ccccc2C(=O)O)c(C)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-[2-butyl-6-(carbamoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is FTNXMSLIULFVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3.C2HF3O2/c1-3-4-9-24-29-22-13-10-17(28-26(27)33)15-23(22)30(24)18-11-12-19(16(2)14-18)20-7-5-6-8-21(20)25(31)32;3-2(4,5)1(6)7/h5-8,10-15H,3-4,9H2,1-2H3,(H,31,32)(H3,27,28,33);(H,6,7).
What are the key properties of 2-[4-[2-butyl-6-(carbamoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid?
2-[4-[2-butyl-6-(carbamoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 556.54 g/mol, XLogP of 6.17, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-butyl-6-(carbamoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67573324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).