About N-[4-[3-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide
N-[4-[3-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide (PubChem CID 145220432) has the molecular formula C31H30ClF3N6O3
and a molecular weight of 627.07 g/mol. Its IUPAC name is N-[4-[3-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide.
Molecular Properties
| Compound Name | N-[4-[3-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide |
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| PubChem CID | 145220432 |
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| Molecular Formula | C31H30ClF3N6O3 |
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| Molecular Weight | 627.07 g/mol |
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| Exact Mass | 626.20 |
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| IUPAC Name | N-[4-[3-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide |
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| SMILES | CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cc(C(F)(F)F)ccn4)c(Cl)c3)c2cc1NC(=O)CCCN(C)C |
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| InChI | InChI=1S/C31H30ClF3N6O3/c1-4-43-28-15-25-23(14-26(28)40-29(42)6-5-11-41(2)3)30(19(16-36)17-38-25)39-21-7-8-27(24(32)13-21)44-18-22-12-20(9-10-37-22)31(33,34)35/h7-10,12-15,17H,4-6,11,18H2,1-3H3,(H,38,39)(H,40,42) |
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| InChIKey | AOVDEZDZQUWDRQ-UHFFFAOYSA-N |
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| XLogP | 7.18 |
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| TPSA | 112.40 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 627.07 |
| LogP ≤ 5 | 7.18 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[3-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide?
The IUPAC name of N-[4-[3-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide (CID 145220432) is N-[4-[3-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide.
What is the SMILES notation for N-[4-[3-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide?
The canonical SMILES for N-[4-[3-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide is CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cc(C(F)(F)F)ccn4)c(Cl)c3)c2cc1NC(=O)CCCN(C)C.
What is the InChIKey of N-[4-[3-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide?
The InChIKey is AOVDEZDZQUWDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClF3N6O3/c1-4-43-28-15-25-23(14-26(28)40-29(42)6-5-11-41(2)3)30(19(16-36)17-38-25)39-21-7-8-27(24(32)13-21)44-18-22-12-20(9-10-37-22)31(33,34)35/h7-10,12-15,17H,4-6,11,18H2,1-3H3,(H,38,39)(H,40,42).
What are the key properties of N-[4-[3-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide?
N-[4-[3-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide has a molecular weight of 627.07 g/mol, XLogP of 7.18, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide is sourced from PubChem (CID 145220432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).