About N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[[7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]acetamide
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[[7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]acetamide (PubChem CID 57392674) has the molecular formula C30H29ClF3N5O2
and a molecular weight of 584.04 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[[7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]acetamide.
Molecular Properties
| Compound Name | N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[[7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]acetamide |
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| PubChem CID | 57392674 |
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| Molecular Formula | C30H29ClF3N5O2 |
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| Molecular Weight | 584.04 g/mol |
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| Exact Mass | 583.20 |
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| IUPAC Name | N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[[7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]acetamide |
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| SMILES | CN1CCC(COc2ccc3c(Nc4ccc(CC(=O)Nc5ccc(Cl)c(C(F)(F)F)c5)cc4)ncnc3c2)CC1 |
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| InChI | InChI=1S/C30H29ClF3N5O2/c1-39-12-10-20(11-13-39)17-41-23-7-8-24-27(16-23)35-18-36-29(24)38-21-4-2-19(3-5-21)14-28(40)37-22-6-9-26(31)25(15-22)30(32,33)34/h2-9,15-16,18,20H,10-14,17H2,1H3,(H,37,40)(H,35,36,38) |
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| InChIKey | RWQHHBVPPXSPNM-UHFFFAOYSA-N |
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| XLogP | 6.95 |
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| TPSA | 79.38 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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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 | 584.04 |
| LogP ≤ 5 | 6.95 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[[7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]acetamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[[7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]acetamide (CID 57392674) is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[[7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[[7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[[7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]acetamide is CN1CCC(COc2ccc3c(Nc4ccc(CC(=O)Nc5ccc(Cl)c(C(F)(F)F)c5)cc4)ncnc3c2)CC1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[[7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]acetamide?
The InChIKey is RWQHHBVPPXSPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClF3N5O2/c1-39-12-10-20(11-13-39)17-41-23-7-8-24-27(16-23)35-18-36-29(24)38-21-4-2-19(3-5-21)14-28(40)37-22-6-9-26(31)25(15-22)30(32,33)34/h2-9,15-16,18,20H,10-14,17H2,1H3,(H,37,40)(H,35,36,38).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[[7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]acetamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[[7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]acetamide has a molecular weight of 584.04 g/mol, XLogP of 6.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[[7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]acetamide is sourced from PubChem (CID 57392674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).