2-[2-methyl-3-[2-methyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid

C29H27F3N4O5 — CID 67722494

IUPAC2-[2-methyl-3-[2-methyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCc1c(-c2ccccc2C(=O)O)cccc1-n1c(C)nc2ccc(NC(=O)N3CCCC3)cc21.O=C(O)C(F)(F)F
InChIInChI=1S/C27H26N4O3.C2HF3O2/c1-17-20(21-8-3-4-9-22(21)26(32)33)10-7-11-24(17)31-18(2)28-23-13-12-19(16-25(23)31)29-27(34)30-14-5-6-15-30;3-2(4,5)1(6)7/h3-4,7-13,16H,5-6,14-15H2,1-2H3,(H,29,34)(H,32,33);(H,6,7)
InChIKeyNIIUWRIALKYIFG-UHFFFAOYSA-N
MW568.55 g/mol
LogP6.27
Rot. Bonds4

About 2-[2-methyl-3-[2-methyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid

2-[2-methyl-3-[2-methyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 67722494) has the molecular formula C29H27F3N4O5 and a molecular weight of 568.55 g/mol. Its IUPAC name is 2-[2-methyl-3-[2-methyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[2-methyl-3-[2-methyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID67722494
Molecular FormulaC29H27F3N4O5
Molecular Weight568.55 g/mol
Exact Mass568.19
IUPAC Name2-[2-methyl-3-[2-methyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCc1c(-c2ccccc2C(=O)O)cccc1-n1c(C)nc2ccc(NC(=O)N3CCCC3)cc21.O=C(O)C(F)(F)F
InChIInChI=1S/C27H26N4O3.C2HF3O2/c1-17-20(21-8-3-4-9-22(21)26(32)33)10-7-11-24(17)31-18(2)28-23-13-12-19(16-25(23)31)29-27(34)30-14-5-6-15-30;3-2(4,5)1(6)7/h3-4,7-13,16H,5-6,14-15H2,1-2H3,(H,29,34)(H,32,33);(H,6,7)
InChIKeyNIIUWRIALKYIFG-UHFFFAOYSA-N
XLogP6.27
TPSA124.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.55
LogP ≤ 56.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-methyl-3-[2-methylsulfanyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 67722704
2-methyl-3-[2-methyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]-6-phenylbenzoic acid;2,2,2-trifluoroacetic acid
CID 67722484
2-[2-methyl-3-[2-propyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]phenyl]benzoic acid
CID 67722493
2-methyl-6-phenyl-3-[2-propyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]benzoic acid
CID 67722487
2-[4-[[2-methylsulfanyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 21479085
methyl 2-methyl-3-[2-methyl-6-(trifluoromethyl)benzimidazol-1-yl]benzoate
CID 67129079
2-methyl-5-(pyrrolidine-1-carbonylamino)benzoic acid
CID 63654397
N-[2-(2-fluorophenyl)-1,3-benzothiazol-5-yl]piperidine-1-carboxamide
CID 130247403
2-methyl-5-(piperidine-1-carbonylamino)benzoic acid
CID 63653011
N-(2-phenyl-1,3-benzothiazol-5-yl)piperidine-1-carboxamide
CID 130248858
2-[4-[[2-butyl-6-(cyclohexylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 67572242
N-[2-(3-fluorophenyl)-1,3-benzothiazol-5-yl]pyrrolidine-1-carboxamide
CID 130270096

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-3-[2-methyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[2-methyl-3-[2-methyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid (CID 67722494) is 2-[2-methyl-3-[2-methyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[2-methyl-3-[2-methyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[2-methyl-3-[2-methyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid is Cc1c(-c2ccccc2C(=O)O)cccc1-n1c(C)nc2ccc(NC(=O)N3CCCC3)cc21.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[2-methyl-3-[2-methyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is NIIUWRIALKYIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3.C2HF3O2/c1-17-20(21-8-3-4-9-22(21)26(32)33)10-7-11-24(17)31-18(2)28-23-13-12-19(16-25(23)31)29-27(34)30-14-5-6-15-30;3-2(4,5)1(6)7/h3-4,7-13,16H,5-6,14-15H2,1-2H3,(H,29,34)(H,32,33);(H,6,7).
What are the key properties of 2-[2-methyl-3-[2-methyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid?
2-[2-methyl-3-[2-methyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 568.55 g/mol, XLogP of 6.27, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-3-[2-methyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67722494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).