About 2-isoquinolin-4-yl-3-[4-(methylamino)-4-oxobutyl]-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]benzimidazole-4-carboxamide
2-isoquinolin-4-yl-3-[4-(methylamino)-4-oxobutyl]-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]benzimidazole-4-carboxamide (PubChem CID 166594730) has the molecular formula C31H28F3N5O2
and a molecular weight of 559.59 g/mol. Its IUPAC name is 2-isoquinolin-4-yl-3-[4-(methylamino)-4-oxobutyl]-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]benzimidazole-4-carboxamide.
Molecular Properties
| Compound Name | 2-isoquinolin-4-yl-3-[4-(methylamino)-4-oxobutyl]-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]benzimidazole-4-carboxamide |
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| PubChem CID | 166594730 |
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| Molecular Formula | C31H28F3N5O2 |
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| Molecular Weight | 559.59 g/mol |
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| Exact Mass | 559.22 |
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| IUPAC Name | 2-isoquinolin-4-yl-3-[4-(methylamino)-4-oxobutyl]-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]benzimidazole-4-carboxamide |
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| SMILES | CNC(=O)CCCn1c(-c2cncc3ccccc23)nc2cccc(C(=O)N[C@@H](C)c3ccc(C(F)(F)F)cc3)c21 |
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| InChI | InChI=1S/C31H28F3N5O2/c1-19(20-12-14-22(15-13-20)31(32,33)34)37-30(41)24-9-5-10-26-28(24)39(16-6-11-27(40)35-2)29(38-26)25-18-36-17-21-7-3-4-8-23(21)25/h3-5,7-10,12-15,17-19H,6,11,16H2,1-2H3,(H,35,40)(H,37,41)/t19-/m0/s1 |
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| InChIKey | VFXACYOVIFZQBW-IBGZPJMESA-N |
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| XLogP | 6.29 |
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| TPSA | 88.91 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 559.59 |
| LogP ≤ 5 | 6.29 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 2-isoquinolin-4-yl-3-[4-(methylamino)-4-oxobutyl]-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]benzimidazole-4-carboxamide?
The IUPAC name of 2-isoquinolin-4-yl-3-[4-(methylamino)-4-oxobutyl]-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]benzimidazole-4-carboxamide (CID 166594730) is 2-isoquinolin-4-yl-3-[4-(methylamino)-4-oxobutyl]-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]benzimidazole-4-carboxamide.
What is the SMILES notation for 2-isoquinolin-4-yl-3-[4-(methylamino)-4-oxobutyl]-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]benzimidazole-4-carboxamide?
The canonical SMILES for 2-isoquinolin-4-yl-3-[4-(methylamino)-4-oxobutyl]-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]benzimidazole-4-carboxamide is CNC(=O)CCCn1c(-c2cncc3ccccc23)nc2cccc(C(=O)N[C@@H](C)c3ccc(C(F)(F)F)cc3)c21.
What is the InChIKey of 2-isoquinolin-4-yl-3-[4-(methylamino)-4-oxobutyl]-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]benzimidazole-4-carboxamide?
The InChIKey is VFXACYOVIFZQBW-IBGZPJMESA-N. The full InChI is InChI=1S/C31H28F3N5O2/c1-19(20-12-14-22(15-13-20)31(32,33)34)37-30(41)24-9-5-10-26-28(24)39(16-6-11-27(40)35-2)29(38-26)25-18-36-17-21-7-3-4-8-23(21)25/h3-5,7-10,12-15,17-19H,6,11,16H2,1-2H3,(H,35,40)(H,37,41)/t19-/m0/s1.
What are the key properties of 2-isoquinolin-4-yl-3-[4-(methylamino)-4-oxobutyl]-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]benzimidazole-4-carboxamide?
2-isoquinolin-4-yl-3-[4-(methylamino)-4-oxobutyl]-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]benzimidazole-4-carboxamide has a molecular weight of 559.59 g/mol, XLogP of 6.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isoquinolin-4-yl-3-[4-(methylamino)-4-oxobutyl]-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]benzimidazole-4-carboxamide is sourced from PubChem (CID 166594730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).