2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(4,4-difluoropiperidin-1-yl)-1-methylbenzimidazole-5-carboxylic acid

C26H29Cl2F2N5O3 — CID 67978881

IUPAC2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(4,4-difluoropiperidin-1-yl)-1-methylbenzimidazole-5-carboxylic acid
SMILESCn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)O)c(N3CCC(F)(F)CC3)cc21
InChIInChI=1S/C26H29Cl2F2N5O3/c1-25(2,3)23(38)31-13-14-5-6-16(27)21(20(14)28)33-24-32-17-11-15(22(36)37)18(12-19(17)34(24)4)35-9-7-26(29,30)8-10-35/h5-6,11-12H,7-10,13H2,1-4H3,(H,31,38)(H,32,33)(H,36,37)
InChIKeyLQARUXWWRJQACG-UHFFFAOYSA-N
MW568.45 g/mol
LogP6.22
Rot. Bonds6

About 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(4,4-difluoropiperidin-1-yl)-1-methylbenzimidazole-5-carboxylic acid

2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(4,4-difluoropiperidin-1-yl)-1-methylbenzimidazole-5-carboxylic acid (PubChem CID 67978881) has the molecular formula C26H29Cl2F2N5O3 and a molecular weight of 568.45 g/mol. Its IUPAC name is 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(4,4-difluoropiperidin-1-yl)-1-methylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(4,4-difluoropiperidin-1-yl)-1-methylbenzimidazole-5-carboxylic acid
PubChem CID67978881
Molecular FormulaC26H29Cl2F2N5O3
Molecular Weight568.45 g/mol
Exact Mass567.16
IUPAC Name2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(4,4-difluoropiperidin-1-yl)-1-methylbenzimidazole-5-carboxylic acid
SMILESCn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)O)c(N3CCC(F)(F)CC3)cc21
InChIInChI=1S/C26H29Cl2F2N5O3/c1-25(2,3)23(38)31-13-14-5-6-16(27)21(20(14)28)33-24-32-17-11-15(22(36)37)18(12-19(17)34(24)4)35-9-7-26(29,30)8-10-35/h5-6,11-12H,7-10,13H2,1-4H3,(H,31,38)(H,32,33)(H,36,37)
InChIKeyLQARUXWWRJQACG-UHFFFAOYSA-N
XLogP6.22
TPSA99.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.45
LogP ≤ 56.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(4,4-difluoropiperidin-1-yl)-1-methylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(4,4-difluoropiperidin-1-yl)-1-methylbenzimidazole-5-carboxylic acid (CID 67978881) is 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(4,4-difluoropiperidin-1-yl)-1-methylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(4,4-difluoropiperidin-1-yl)-1-methylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(4,4-difluoropiperidin-1-yl)-1-methylbenzimidazole-5-carboxylic acid is Cn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)O)c(N3CCC(F)(F)CC3)cc21.
What is the InChIKey of 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(4,4-difluoropiperidin-1-yl)-1-methylbenzimidazole-5-carboxylic acid?
The InChIKey is LQARUXWWRJQACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl2F2N5O3/c1-25(2,3)23(38)31-13-14-5-6-16(27)21(20(14)28)33-24-32-17-11-15(22(36)37)18(12-19(17)34(24)4)35-9-7-26(29,30)8-10-35/h5-6,11-12H,7-10,13H2,1-4H3,(H,31,38)(H,32,33)(H,36,37).
What are the key properties of 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(4,4-difluoropiperidin-1-yl)-1-methylbenzimidazole-5-carboxylic acid?
2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(4,4-difluoropiperidin-1-yl)-1-methylbenzimidazole-5-carboxylic acid has a molecular weight of 568.45 g/mol, XLogP of 6.22, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(4,4-difluoropiperidin-1-yl)-1-methylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 67978881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).