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

C32H35F3N4O6 — CID 67771324

IUPAC2-[4-[[2-butyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid;hydrate
SMILESCCCCc1nc2ccc(NC(=O)N3CCCC3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.O.O=C(O)C(F)(F)F
InChIInChI=1S/C30H32N4O3.C2HF3O2.H2O/c1-2-3-10-28-32-26-16-15-23(31-30(37)33-17-6-7-18-33)19-27(26)34(28)20-21-11-13-22(14-12-21)24-8-4-5-9-25(24)29(35)36;3-2(4,5)1(6)7;/h4-5,8-9,11-16,19H,2-3,6-7,10,17-18,20H2,1H3,(H,31,37)(H,35,36);(H,6,7);1H2
InChIKeyZZLWNTQPWKVGCY-UHFFFAOYSA-N
MW628.65 g/mol
LogP6.23
Rot. Bonds8

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

2-[4-[[2-butyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid;hydrate (PubChem CID 67771324) has the molecular formula C32H35F3N4O6 and a molecular weight of 628.65 g/mol. Its IUPAC name is 2-[4-[[2-butyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid;hydrate.

Molecular Properties

Compound Name2-[4-[[2-butyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid;hydrate
PubChem CID67771324
Molecular FormulaC32H35F3N4O6
Molecular Weight628.65 g/mol
Exact Mass628.25
IUPAC Name2-[4-[[2-butyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid;hydrate
SMILESCCCCc1nc2ccc(NC(=O)N3CCCC3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.O.O=C(O)C(F)(F)F
InChIInChI=1S/C30H32N4O3.C2HF3O2.H2O/c1-2-3-10-28-32-26-16-15-23(31-30(37)33-17-6-7-18-33)19-27(26)34(28)20-21-11-13-22(14-12-21)24-8-4-5-9-25(24)29(35)36;3-2(4,5)1(6)7;/h4-5,8-9,11-16,19H,2-3,6-7,10,17-18,20H2,1H3,(H,31,37)(H,35,36);(H,6,7);1H2
InChIKeyZZLWNTQPWKVGCY-UHFFFAOYSA-N
XLogP6.23
TPSA156.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.65
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-butyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid;hydrate?
The IUPAC name of 2-[4-[[2-butyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid;hydrate (CID 67771324) is 2-[4-[[2-butyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid;hydrate.
What is the SMILES notation for 2-[4-[[2-butyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid;hydrate?
The canonical SMILES for 2-[4-[[2-butyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid;hydrate is CCCCc1nc2ccc(NC(=O)N3CCCC3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-[[2-butyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid;hydrate?
The InChIKey is ZZLWNTQPWKVGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O3.C2HF3O2.H2O/c1-2-3-10-28-32-26-16-15-23(31-30(37)33-17-6-7-18-33)19-27(26)34(28)20-21-11-13-22(14-12-21)24-8-4-5-9-25(24)29(35)36;3-2(4,5)1(6)7;/h4-5,8-9,11-16,19H,2-3,6-7,10,17-18,20H2,1H3,(H,31,37)(H,35,36);(H,6,7);1H2.
What are the key properties of 2-[4-[[2-butyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid;hydrate?
2-[4-[[2-butyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid;hydrate has a molecular weight of 628.65 g/mol, XLogP of 6.23, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-butyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid;hydrate is sourced from PubChem (CID 67771324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).