2-[3-[2-butyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid;hydrate

C32H35F3N4O6 — CID 67722053

IUPAC2-[3-[2-butyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid;hydrate
SMILESCCCCc1nc2ccc(NC(=O)N3CCCC3)cc2n1-c1cccc(-c2ccccc2C(=O)O)c1C.O.O=C(O)C(F)(F)F
InChIInChI=1S/C30H32N4O3.C2HF3O2.H2O/c1-3-4-14-28-32-25-16-15-21(31-30(37)33-17-7-8-18-33)19-27(25)34(28)26-13-9-12-22(20(26)2)23-10-5-6-11-24(23)29(35)36;3-2(4,5)1(6)7;/h5-6,9-13,15-16,19H,3-4,7-8,14,17-18H2,1-2H3,(H,31,37)(H,35,36);(H,6,7);1H2
InChIKeyHVYKYPSVQMRBQR-UHFFFAOYSA-N
MW628.65 g/mol
LogP6.48
Rot. Bonds7

About 2-[3-[2-butyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid;hydrate

2-[3-[2-butyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid;hydrate (PubChem CID 67722053) has the molecular formula C32H35F3N4O6 and a molecular weight of 628.65 g/mol. Its IUPAC name is 2-[3-[2-butyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid;hydrate.

Molecular Properties

Compound Name2-[3-[2-butyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid;hydrate
PubChem CID67722053
Molecular FormulaC32H35F3N4O6
Molecular Weight628.65 g/mol
Exact Mass628.25
IUPAC Name2-[3-[2-butyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid;hydrate
SMILESCCCCc1nc2ccc(NC(=O)N3CCCC3)cc2n1-c1cccc(-c2ccccc2C(=O)O)c1C.O.O=C(O)C(F)(F)F
InChIInChI=1S/C30H32N4O3.C2HF3O2.H2O/c1-3-4-14-28-32-25-16-15-21(31-30(37)33-17-7-8-18-33)19-27(25)34(28)26-13-9-12-22(20(26)2)23-10-5-6-11-24(23)29(35)36;3-2(4,5)1(6)7;/h5-6,9-13,15-16,19H,3-4,7-8,14,17-18H2,1-2H3,(H,31,37)(H,35,36);(H,6,7);1H2
InChIKeyHVYKYPSVQMRBQR-UHFFFAOYSA-N
XLogP6.48
TPSA156.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.65
LogP ≤ 56.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-butyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid;hydrate?
The IUPAC name of 2-[3-[2-butyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid;hydrate (CID 67722053) is 2-[3-[2-butyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid;hydrate.
What is the SMILES notation for 2-[3-[2-butyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid;hydrate?
The canonical SMILES for 2-[3-[2-butyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid;hydrate is CCCCc1nc2ccc(NC(=O)N3CCCC3)cc2n1-c1cccc(-c2ccccc2C(=O)O)c1C.O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[3-[2-butyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid;hydrate?
The InChIKey is HVYKYPSVQMRBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O3.C2HF3O2.H2O/c1-3-4-14-28-32-25-16-15-21(31-30(37)33-17-7-8-18-33)19-27(25)34(28)26-13-9-12-22(20(26)2)23-10-5-6-11-24(23)29(35)36;3-2(4,5)1(6)7;/h5-6,9-13,15-16,19H,3-4,7-8,14,17-18H2,1-2H3,(H,31,37)(H,35,36);(H,6,7);1H2.
What are the key properties of 2-[3-[2-butyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid;hydrate?
2-[3-[2-butyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid;hydrate has a molecular weight of 628.65 g/mol, XLogP of 6.48, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-butyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid;hydrate is sourced from PubChem (CID 67722053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).