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

C33H33Cl2F6N7O2 — CID 88539248

IUPAC2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]-N-[6-(trifluoromethyl)-2-pyridinyl]benzimidazole-5-carboxamide
SMILESCn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)Nc3cccc(C(F)(F)F)n3)c(N3CCC(C(F)(F)F)CC3)cc21
InChIInChI=1S/C33H33Cl2F6N7O2/c1-31(2,3)29(50)42-16-17-8-9-20(34)27(26(17)35)46-30-43-21-14-19(28(49)45-25-7-5-6-24(44-25)33(39,40)41)22(15-23(21)47(30)4)48-12-10-18(11-13-48)32(36,37)38/h5-9,14-15,18H,10-13,16H2,1-4H3,(H,42,50)(H,43,46)(H,44,45,49)
InChIKeyJCCOVQFICPCEAW-UHFFFAOYSA-N
MW744.57 g/mol
LogP8.73
Rot. Bonds7

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

2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]-N-[6-(trifluoromethyl)-2-pyridinyl]benzimidazole-5-carboxamide (PubChem CID 88539248) has the molecular formula C33H33Cl2F6N7O2 and a molecular weight of 744.57 g/mol. Its IUPAC name is 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]-N-[6-(trifluoromethyl)-2-pyridinyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]-N-[6-(trifluoromethyl)-2-pyridinyl]benzimidazole-5-carboxamide
PubChem CID88539248
Molecular FormulaC33H33Cl2F6N7O2
Molecular Weight744.57 g/mol
Exact Mass743.20
IUPAC Name2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]-N-[6-(trifluoromethyl)-2-pyridinyl]benzimidazole-5-carboxamide
SMILESCn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)Nc3cccc(C(F)(F)F)n3)c(N3CCC(C(F)(F)F)CC3)cc21
InChIInChI=1S/C33H33Cl2F6N7O2/c1-31(2,3)29(50)42-16-17-8-9-20(34)27(26(17)35)46-30-43-21-14-19(28(49)45-25-7-5-6-24(44-25)33(39,40)41)22(15-23(21)47(30)4)48-12-10-18(11-13-48)32(36,37)38/h5-9,14-15,18H,10-13,16H2,1-4H3,(H,42,50)(H,43,46)(H,44,45,49)
InChIKeyJCCOVQFICPCEAW-UHFFFAOYSA-N
XLogP8.73
TPSA104.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.57
LogP ≤ 58.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]-N-[6-(trifluoromethyl)-2-pyridinyl]benzimidazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]-N-[6-(trifluoromethyl)-2-pyridinyl]benzimidazole-5-carboxamide?
The IUPAC name of 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]-N-[6-(trifluoromethyl)-2-pyridinyl]benzimidazole-5-carboxamide (CID 88539248) is 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]-N-[6-(trifluoromethyl)-2-pyridinyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]-N-[6-(trifluoromethyl)-2-pyridinyl]benzimidazole-5-carboxamide?
The canonical SMILES for 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]-N-[6-(trifluoromethyl)-2-pyridinyl]benzimidazole-5-carboxamide is Cn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)Nc3cccc(C(F)(F)F)n3)c(N3CCC(C(F)(F)F)CC3)cc21.
What is the InChIKey of 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]-N-[6-(trifluoromethyl)-2-pyridinyl]benzimidazole-5-carboxamide?
The InChIKey is JCCOVQFICPCEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33Cl2F6N7O2/c1-31(2,3)29(50)42-16-17-8-9-20(34)27(26(17)35)46-30-43-21-14-19(28(49)45-25-7-5-6-24(44-25)33(39,40)41)22(15-23(21)47(30)4)48-12-10-18(11-13-48)32(36,37)38/h5-9,14-15,18H,10-13,16H2,1-4H3,(H,42,50)(H,43,46)(H,44,45,49).
What are the key properties of 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]-N-[6-(trifluoromethyl)-2-pyridinyl]benzimidazole-5-carboxamide?
2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]-N-[6-(trifluoromethyl)-2-pyridinyl]benzimidazole-5-carboxamide has a molecular weight of 744.57 g/mol, XLogP of 8.73, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]-N-[6-(trifluoromethyl)-2-pyridinyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 88539248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).