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

C32H30Cl2F7N7O2 — CID 88539203

IUPAC2-[2,6-dichloro-3-[[(2-fluoro-2-methylpropanoyl)amino]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)F)c2Cl)nc2cc(C(=O)Nc3cccc(C(F)(F)F)n3)c(N3CCC(C(F)(F)F)CC3)cc21
InChIInChI=1S/C32H30Cl2F7N7O2/c1-30(2,35)28(50)42-15-16-7-8-19(33)26(25(16)34)46-29-43-20-13-18(27(49)45-24-6-4-5-23(44-24)32(39,40)41)21(14-22(20)47(29)3)48-11-9-17(10-12-48)31(36,37)38/h4-8,13-14,17H,9-12,15H2,1-3H3,(H,42,50)(H,43,46)(H,44,45,49)
InChIKeyGLNKCDRYXMWYNU-UHFFFAOYSA-N
MW748.53 g/mol
LogP8.43
Rot. Bonds8

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

2-[2,6-dichloro-3-[[(2-fluoro-2-methylpropanoyl)amino]methyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]-N-[6-(trifluoromethyl)-2-pyridinyl]benzimidazole-5-carboxamide (PubChem CID 88539203) has the molecular formula C32H30Cl2F7N7O2 and a molecular weight of 748.53 g/mol. Its IUPAC name is 2-[2,6-dichloro-3-[[(2-fluoro-2-methylpropanoyl)amino]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-fluoro-2-methylpropanoyl)amino]methyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]-N-[6-(trifluoromethyl)-2-pyridinyl]benzimidazole-5-carboxamide
PubChem CID88539203
Molecular FormulaC32H30Cl2F7N7O2
Molecular Weight748.53 g/mol
Exact Mass747.17
IUPAC Name2-[2,6-dichloro-3-[[(2-fluoro-2-methylpropanoyl)amino]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)F)c2Cl)nc2cc(C(=O)Nc3cccc(C(F)(F)F)n3)c(N3CCC(C(F)(F)F)CC3)cc21
InChIInChI=1S/C32H30Cl2F7N7O2/c1-30(2,35)28(50)42-15-16-7-8-19(33)26(25(16)34)46-29-43-20-13-18(27(49)45-24-6-4-5-23(44-24)32(39,40)41)21(14-22(20)47(29)3)48-11-9-17(10-12-48)31(36,37)38/h4-8,13-14,17H,9-12,15H2,1-3H3,(H,42,50)(H,43,46)(H,44,45,49)
InChIKeyGLNKCDRYXMWYNU-UHFFFAOYSA-N
XLogP8.43
TPSA104.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.53
LogP ≤ 58.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dichloro-3-[[(2-fluoro-2-methylpropanoyl)amino]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-fluoro-2-methylpropanoyl)amino]methyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]-N-[6-(trifluoromethyl)-2-pyridinyl]benzimidazole-5-carboxamide (CID 88539203) is 2-[2,6-dichloro-3-[[(2-fluoro-2-methylpropanoyl)amino]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-fluoro-2-methylpropanoyl)amino]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-fluoro-2-methylpropanoyl)amino]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)F)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-fluoro-2-methylpropanoyl)amino]methyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]-N-[6-(trifluoromethyl)-2-pyridinyl]benzimidazole-5-carboxamide?
The InChIKey is GLNKCDRYXMWYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30Cl2F7N7O2/c1-30(2,35)28(50)42-15-16-7-8-19(33)26(25(16)34)46-29-43-20-13-18(27(49)45-24-6-4-5-23(44-24)32(39,40)41)21(14-22(20)47(29)3)48-11-9-17(10-12-48)31(36,37)38/h4-8,13-14,17H,9-12,15H2,1-3H3,(H,42,50)(H,43,46)(H,44,45,49).
What are the key properties of 2-[2,6-dichloro-3-[[(2-fluoro-2-methylpropanoyl)amino]methyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]-N-[6-(trifluoromethyl)-2-pyridinyl]benzimidazole-5-carboxamide?
2-[2,6-dichloro-3-[[(2-fluoro-2-methylpropanoyl)amino]methyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]-N-[6-(trifluoromethyl)-2-pyridinyl]benzimidazole-5-carboxamide has a molecular weight of 748.53 g/mol, XLogP of 8.43, 8 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-fluoro-2-methylpropanoyl)amino]methyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]-N-[6-(trifluoromethyl)-2-pyridinyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 88539203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).