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

C31H31F3N4O5 — CID 21479068

IUPAC2-[4-[[2-propyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCCCc1nc2ccc(NC(=O)N3CCCC3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H30N4O3.C2HF3O2/c1-2-7-27-31-25-15-14-22(30-29(36)32-16-5-6-17-32)18-26(25)33(27)19-20-10-12-21(13-11-20)23-8-3-4-9-24(23)28(34)35;3-2(4,5)1(6)7/h3-4,8-15,18H,2,5-7,16-17,19H2,1H3,(H,30,36)(H,34,35);(H,6,7)
InChIKeyZJIQNUSRTJULNE-UHFFFAOYSA-N
MW596.61 g/mol
LogP6.66
Rot. Bonds7

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

2-[4-[[2-propyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 21479068) has the molecular formula C31H31F3N4O5 and a molecular weight of 596.61 g/mol. Its IUPAC name is 2-[4-[[2-propyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-[[2-propyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID21479068
Molecular FormulaC31H31F3N4O5
Molecular Weight596.61 g/mol
Exact Mass596.22
IUPAC Name2-[4-[[2-propyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCCCc1nc2ccc(NC(=O)N3CCCC3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H30N4O3.C2HF3O2/c1-2-7-27-31-25-15-14-22(30-29(36)32-16-5-6-17-32)18-26(25)33(27)19-20-10-12-21(13-11-20)23-8-3-4-9-24(23)28(34)35;3-2(4,5)1(6)7/h3-4,8-15,18H,2,5-7,16-17,19H2,1H3,(H,30,36)(H,34,35);(H,6,7)
InChIKeyZJIQNUSRTJULNE-UHFFFAOYSA-N
XLogP6.66
TPSA124.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.61
LogP ≤ 56.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-propyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-[[2-propyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid (CID 21479068) is 2-[4-[[2-propyl-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-propyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-[[2-propyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid is CCCc1nc2ccc(NC(=O)N3CCCC3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-[[2-propyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is ZJIQNUSRTJULNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O3.C2HF3O2/c1-2-7-27-31-25-15-14-22(30-29(36)32-16-5-6-17-32)18-26(25)33(27)19-20-10-12-21(13-11-20)23-8-3-4-9-24(23)28(34)35;3-2(4,5)1(6)7/h3-4,8-15,18H,2,5-7,16-17,19H2,1H3,(H,30,36)(H,34,35);(H,6,7).
What are the key properties of 2-[4-[[2-propyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid?
2-[4-[[2-propyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 596.61 g/mol, XLogP of 6.66, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-propyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 21479068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).