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

C32H37Cl2F7N6O3 — CID 88539236

IUPAC2-[2,6-dichloro-3-[[(2-fluoro-2-methylpropanoyl)amino]methyl]anilino]-1-(1-hydroxy-2-methylpropan-2-yl)-6-[4-(trifluoromethyl)piperidin-1-yl]-N-(3,3,3-trifluoropropyl)benzimidazole-5-carboxamide
SMILESCC(C)(F)C(=O)NCc1ccc(Cl)c(Nc2nc3cc(C(=O)NCCC(F)(F)F)c(N4CCC(C(F)(F)F)CC4)cc3n2C(C)(C)CO)c1Cl
InChIInChI=1S/C32H37Cl2F7N6O3/c1-29(2,16-48)47-23-14-22(46-11-7-18(8-12-46)32(39,40)41)19(26(49)42-10-9-31(36,37)38)13-21(23)44-28(47)45-25-20(33)6-5-17(24(25)34)15-43-27(50)30(3,4)35/h5-6,13-14,18,48H,7-12,15-16H2,1-4H3,(H,42,49)(H,43,50)(H,44,45)
InChIKeyXBGBZUSTJNMRIJ-UHFFFAOYSA-N
MW757.58 g/mol
LogP7.64
Rot. Bonds11

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

2-[2,6-dichloro-3-[[(2-fluoro-2-methylpropanoyl)amino]methyl]anilino]-1-(1-hydroxy-2-methylpropan-2-yl)-6-[4-(trifluoromethyl)piperidin-1-yl]-N-(3,3,3-trifluoropropyl)benzimidazole-5-carboxamide (PubChem CID 88539236) has the molecular formula C32H37Cl2F7N6O3 and a molecular weight of 757.58 g/mol. Its IUPAC name is 2-[2,6-dichloro-3-[[(2-fluoro-2-methylpropanoyl)amino]methyl]anilino]-1-(1-hydroxy-2-methylpropan-2-yl)-6-[4-(trifluoromethyl)piperidin-1-yl]-N-(3,3,3-trifluoropropyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[2,6-dichloro-3-[[(2-fluoro-2-methylpropanoyl)amino]methyl]anilino]-1-(1-hydroxy-2-methylpropan-2-yl)-6-[4-(trifluoromethyl)piperidin-1-yl]-N-(3,3,3-trifluoropropyl)benzimidazole-5-carboxamide
PubChem CID88539236
Molecular FormulaC32H37Cl2F7N6O3
Molecular Weight757.58 g/mol
Exact Mass756.22
IUPAC Name2-[2,6-dichloro-3-[[(2-fluoro-2-methylpropanoyl)amino]methyl]anilino]-1-(1-hydroxy-2-methylpropan-2-yl)-6-[4-(trifluoromethyl)piperidin-1-yl]-N-(3,3,3-trifluoropropyl)benzimidazole-5-carboxamide
SMILESCC(C)(F)C(=O)NCc1ccc(Cl)c(Nc2nc3cc(C(=O)NCCC(F)(F)F)c(N4CCC(C(F)(F)F)CC4)cc3n2C(C)(C)CO)c1Cl
InChIInChI=1S/C32H37Cl2F7N6O3/c1-29(2,16-48)47-23-14-22(46-11-7-18(8-12-46)32(39,40)41)19(26(49)42-10-9-31(36,37)38)13-21(23)44-28(47)45-25-20(33)6-5-17(24(25)34)15-43-27(50)30(3,4)35/h5-6,13-14,18,48H,7-12,15-16H2,1-4H3,(H,42,49)(H,43,50)(H,44,45)
InChIKeyXBGBZUSTJNMRIJ-UHFFFAOYSA-N
XLogP7.64
TPSA111.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.58
LogP ≤ 57.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[2,6-dichloro-3-[[(2-fluoro-2-methylpropanoyl)amino]methyl]anilino]-1-(1-hydroxy-2-methylpropan-2-yl)-6-[4-(trifluoromethyl)piperidin-1-yl]-N-(3,3,3-trifluoropropyl)benzimidazole-5-carboxamide with MolForge

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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-(1-hydroxy-2-methylpropan-2-yl)-6-[4-(trifluoromethyl)piperidin-1-yl]-N-(3,3,3-trifluoropropyl)benzimidazole-5-carboxamide?
The IUPAC name of 2-[2,6-dichloro-3-[[(2-fluoro-2-methylpropanoyl)amino]methyl]anilino]-1-(1-hydroxy-2-methylpropan-2-yl)-6-[4-(trifluoromethyl)piperidin-1-yl]-N-(3,3,3-trifluoropropyl)benzimidazole-5-carboxamide (CID 88539236) is 2-[2,6-dichloro-3-[[(2-fluoro-2-methylpropanoyl)amino]methyl]anilino]-1-(1-hydroxy-2-methylpropan-2-yl)-6-[4-(trifluoromethyl)piperidin-1-yl]-N-(3,3,3-trifluoropropyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[2,6-dichloro-3-[[(2-fluoro-2-methylpropanoyl)amino]methyl]anilino]-1-(1-hydroxy-2-methylpropan-2-yl)-6-[4-(trifluoromethyl)piperidin-1-yl]-N-(3,3,3-trifluoropropyl)benzimidazole-5-carboxamide?
The canonical SMILES for 2-[2,6-dichloro-3-[[(2-fluoro-2-methylpropanoyl)amino]methyl]anilino]-1-(1-hydroxy-2-methylpropan-2-yl)-6-[4-(trifluoromethyl)piperidin-1-yl]-N-(3,3,3-trifluoropropyl)benzimidazole-5-carboxamide is CC(C)(F)C(=O)NCc1ccc(Cl)c(Nc2nc3cc(C(=O)NCCC(F)(F)F)c(N4CCC(C(F)(F)F)CC4)cc3n2C(C)(C)CO)c1Cl.
What is the InChIKey of 2-[2,6-dichloro-3-[[(2-fluoro-2-methylpropanoyl)amino]methyl]anilino]-1-(1-hydroxy-2-methylpropan-2-yl)-6-[4-(trifluoromethyl)piperidin-1-yl]-N-(3,3,3-trifluoropropyl)benzimidazole-5-carboxamide?
The InChIKey is XBGBZUSTJNMRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37Cl2F7N6O3/c1-29(2,16-48)47-23-14-22(46-11-7-18(8-12-46)32(39,40)41)19(26(49)42-10-9-31(36,37)38)13-21(23)44-28(47)45-25-20(33)6-5-17(24(25)34)15-43-27(50)30(3,4)35/h5-6,13-14,18,48H,7-12,15-16H2,1-4H3,(H,42,49)(H,43,50)(H,44,45).
What are the key properties of 2-[2,6-dichloro-3-[[(2-fluoro-2-methylpropanoyl)amino]methyl]anilino]-1-(1-hydroxy-2-methylpropan-2-yl)-6-[4-(trifluoromethyl)piperidin-1-yl]-N-(3,3,3-trifluoropropyl)benzimidazole-5-carboxamide?
2-[2,6-dichloro-3-[[(2-fluoro-2-methylpropanoyl)amino]methyl]anilino]-1-(1-hydroxy-2-methylpropan-2-yl)-6-[4-(trifluoromethyl)piperidin-1-yl]-N-(3,3,3-trifluoropropyl)benzimidazole-5-carboxamide has a molecular weight of 757.58 g/mol, XLogP of 7.64, 11 rotatable bonds, 4 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-(1-hydroxy-2-methylpropan-2-yl)-6-[4-(trifluoromethyl)piperidin-1-yl]-N-(3,3,3-trifluoropropyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 88539236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).