3-[[4-[2-carboxy-5-(3,3-difluoropiperidin-1-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid

C29H27F2N3O5 — CID 138744024

IUPAC3-[[4-[2-carboxy-5-(3,3-difluoropiperidin-1-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid
SMILESCCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2cc(N3CCCC(F)(F)C3)ccc2C(=O)O)cc1
InChIInChI=1S/C29H27F2N3O5/c1-2-39-28-32-24-6-3-5-22(27(37)38)25(24)34(28)16-18-7-9-19(10-8-18)23-15-20(11-12-21(23)26(35)36)33-14-4-13-29(30,31)17-33/h3,5-12,15H,2,4,13-14,16-17H2,1H3,(H,35,36)(H,37,38)
InChIKeySNOAKRQEGNNXBF-UHFFFAOYSA-N
MW535.55 g/mol
LogP5.78
Rot. Bonds8

About 3-[[4-[2-carboxy-5-(3,3-difluoropiperidin-1-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid

3-[[4-[2-carboxy-5-(3,3-difluoropiperidin-1-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid (PubChem CID 138744024) has the molecular formula C29H27F2N3O5 and a molecular weight of 535.55 g/mol. Its IUPAC name is 3-[[4-[2-carboxy-5-(3,3-difluoropiperidin-1-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[[4-[2-carboxy-5-(3,3-difluoropiperidin-1-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid
PubChem CID138744024
Molecular FormulaC29H27F2N3O5
Molecular Weight535.55 g/mol
Exact Mass535.19
IUPAC Name3-[[4-[2-carboxy-5-(3,3-difluoropiperidin-1-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid
SMILESCCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2cc(N3CCCC(F)(F)C3)ccc2C(=O)O)cc1
InChIInChI=1S/C29H27F2N3O5/c1-2-39-28-32-24-6-3-5-22(27(37)38)25(24)34(28)16-18-7-9-19(10-8-18)23-15-20(11-12-21(23)26(35)36)33-14-4-13-29(30,31)17-33/h3,5-12,15H,2,4,13-14,16-17H2,1H3,(H,35,36)(H,37,38)
InChIKeySNOAKRQEGNNXBF-UHFFFAOYSA-N
XLogP5.78
TPSA104.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.55
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[4-[2-carboxy-5-(3,3-difluoropiperidin-1-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid with MolForge

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Related Compounds

2-[4-[(2-ethoxy-7-methoxycarbonylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 135742044
2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
CID 2541
methyl 2-ethoxy-3-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]benzimidazole-4-carboxylate
CID 15654679
ethane;2-ethoxy-3-ethylbenzimidazole-4-carboxylic acid
CID 143625160
3-[[4-[5-[4-(dimethylamino)-2-pyridinyl]-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid
CID 138744446
3-[[4-[5-[4-(dimethylcarbamoyl)phenyl]-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid
CID 138707452
benzyl 2-amino-3-methylbutanoate;2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
CID 71502731
2-ethoxy-3-[[4-[4-propyl-2-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]benzimidazole-4-carboxylic acid
CID 54416253
1-[2-ethoxy-3-[[4-(2-prop-1-ynylphenyl)phenyl]methyl]benzimidazol-4-yl]ethanone
CID 146619235
2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclohexa-1,3,5-trien-1-yl]phenyl]methyl]benzimidazole-4-carboxylic acid
CID 140767813
2-ethoxy-3-[[4-[2-[2-[2-(2-nitrooxyethoxy)ethoxycarbonyl]tetrazol-5-yl]phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
CID 11498181
3-[2-[4-[(7-acetyl-2-ethoxybenzimidazol-1-yl)methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 137161379

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-carboxy-5-(3,3-difluoropiperidin-1-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid?
The IUPAC name of 3-[[4-[2-carboxy-5-(3,3-difluoropiperidin-1-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid (CID 138744024) is 3-[[4-[2-carboxy-5-(3,3-difluoropiperidin-1-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid.
What is the SMILES notation for 3-[[4-[2-carboxy-5-(3,3-difluoropiperidin-1-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid?
The canonical SMILES for 3-[[4-[2-carboxy-5-(3,3-difluoropiperidin-1-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid is CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2cc(N3CCCC(F)(F)C3)ccc2C(=O)O)cc1.
What is the InChIKey of 3-[[4-[2-carboxy-5-(3,3-difluoropiperidin-1-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid?
The InChIKey is SNOAKRQEGNNXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N3O5/c1-2-39-28-32-24-6-3-5-22(27(37)38)25(24)34(28)16-18-7-9-19(10-8-18)23-15-20(11-12-21(23)26(35)36)33-14-4-13-29(30,31)17-33/h3,5-12,15H,2,4,13-14,16-17H2,1H3,(H,35,36)(H,37,38).
What are the key properties of 3-[[4-[2-carboxy-5-(3,3-difluoropiperidin-1-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid?
3-[[4-[2-carboxy-5-(3,3-difluoropiperidin-1-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid has a molecular weight of 535.55 g/mol, XLogP of 5.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-carboxy-5-(3,3-difluoropiperidin-1-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid is sourced from PubChem (CID 138744024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).