ethyl 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxylate

C29H34Cl2F3N5O3 — CID 67957576

IUPACethyl 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1cc2nc(Nc3c(Cl)ccc(CNC(=O)C(C)(C)C)c3Cl)n(C)c2cc1N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C29H34Cl2F3N5O3/c1-6-42-25(40)18-13-20-22(14-21(18)39-11-9-17(10-12-39)29(32,33)34)38(5)27(36-20)37-24-19(30)8-7-16(23(24)31)15-35-26(41)28(2,3)4/h7-8,13-14,17H,6,9-12,15H2,1-5H3,(H,35,41)(H,36,37)
InChIKeyWNVYHISDYBTYMQ-UHFFFAOYSA-N
MW628.52 g/mol
LogP7.24
Rot. Bonds7

About ethyl 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxylate

ethyl 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxylate (PubChem CID 67957576) has the molecular formula C29H34Cl2F3N5O3 and a molecular weight of 628.52 g/mol. Its IUPAC name is ethyl 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxylate
PubChem CID67957576
Molecular FormulaC29H34Cl2F3N5O3
Molecular Weight628.52 g/mol
Exact Mass627.20
IUPAC Nameethyl 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1cc2nc(Nc3c(Cl)ccc(CNC(=O)C(C)(C)C)c3Cl)n(C)c2cc1N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C29H34Cl2F3N5O3/c1-6-42-25(40)18-13-20-22(14-21(18)39-11-9-17(10-12-39)29(32,33)34)38(5)27(36-20)37-24-19(30)8-7-16(23(24)31)15-35-26(41)28(2,3)4/h7-8,13-14,17H,6,9-12,15H2,1-5H3,(H,35,41)(H,36,37)
InChIKeyWNVYHISDYBTYMQ-UHFFFAOYSA-N
XLogP7.24
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.52
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxylate?
The IUPAC name of ethyl 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxylate (CID 67957576) is ethyl 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxylate is CCOC(=O)c1cc2nc(Nc3c(Cl)ccc(CNC(=O)C(C)(C)C)c3Cl)n(C)c2cc1N1CCC(C(F)(F)F)CC1.
What is the InChIKey of ethyl 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxylate?
The InChIKey is WNVYHISDYBTYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34Cl2F3N5O3/c1-6-42-25(40)18-13-20-22(14-21(18)39-11-9-17(10-12-39)29(32,33)34)38(5)27(36-20)37-24-19(30)8-7-16(23(24)31)15-35-26(41)28(2,3)4/h7-8,13-14,17H,6,9-12,15H2,1-5H3,(H,35,41)(H,36,37).
What are the key properties of ethyl 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxylate?
ethyl 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxylate has a molecular weight of 628.52 g/mol, XLogP of 7.24, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxylate is sourced from PubChem (CID 67957576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).