2-[4-[[2-methyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid

C29H27F3N4O5 — CID 21479097

IUPAC2-[4-[[2-methyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCc1nc2ccc(NC(=O)N3CCCC3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H26N4O3.C2HF3O2/c1-18-28-24-13-12-21(29-27(34)30-14-4-5-15-30)16-25(24)31(18)17-19-8-10-20(11-9-19)22-6-2-3-7-23(22)26(32)33;3-2(4,5)1(6)7/h2-3,6-13,16H,4-5,14-15,17H2,1H3,(H,29,34)(H,32,33);(H,6,7)
InChIKeyVGMNKYXPCLEEGX-UHFFFAOYSA-N
MW568.55 g/mol
LogP6.02
Rot. Bonds5

About 2-[4-[[2-methyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid

2-[4-[[2-methyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 21479097) has the molecular formula C29H27F3N4O5 and a molecular weight of 568.55 g/mol. Its IUPAC name is 2-[4-[[2-methyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-[[2-methyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID21479097
Molecular FormulaC29H27F3N4O5
Molecular Weight568.55 g/mol
Exact Mass568.19
IUPAC Name2-[4-[[2-methyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCc1nc2ccc(NC(=O)N3CCCC3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H26N4O3.C2HF3O2/c1-18-28-24-13-12-21(29-27(34)30-14-4-5-15-30)16-25(24)31(18)17-19-8-10-20(11-9-19)22-6-2-3-7-23(22)26(32)33;3-2(4,5)1(6)7/h2-3,6-13,16H,4-5,14-15,17H2,1H3,(H,29,34)(H,32,33);(H,6,7)
InChIKeyVGMNKYXPCLEEGX-UHFFFAOYSA-N
XLogP6.02
TPSA124.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.55
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-methyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-[[2-methyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid (CID 21479097) is 2-[4-[[2-methyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-[[2-methyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-[[2-methyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid is Cc1nc2ccc(NC(=O)N3CCCC3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-[[2-methyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is VGMNKYXPCLEEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3.C2HF3O2/c1-18-28-24-13-12-21(29-27(34)30-14-4-5-15-30)16-25(24)31(18)17-19-8-10-20(11-9-19)22-6-2-3-7-23(22)26(32)33;3-2(4,5)1(6)7/h2-3,6-13,16H,4-5,14-15,17H2,1H3,(H,29,34)(H,32,33);(H,6,7).
What are the key properties of 2-[4-[[2-methyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid?
2-[4-[[2-methyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 568.55 g/mol, XLogP of 6.02, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-methyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 21479097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).