About N-[2-[3-(2-aminoethylamino)-3-oxopropoxy]phenyl]-4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methylbenzamide
N-[2-[3-(2-aminoethylamino)-3-oxopropoxy]phenyl]-4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methylbenzamide (PubChem CID 59370362) has the molecular formula C26H23ClF3N5O3
and a molecular weight of 545.95 g/mol. Its IUPAC name is N-[2-[3-(2-aminoethylamino)-3-oxopropoxy]phenyl]-4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methylbenzamide.
Molecular Properties
| Compound Name | N-[2-[3-(2-aminoethylamino)-3-oxopropoxy]phenyl]-4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methylbenzamide |
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| PubChem CID | 59370362 |
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| Molecular Formula | C26H23ClF3N5O3 |
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| Molecular Weight | 545.95 g/mol |
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| Exact Mass | 545.14 |
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| IUPAC Name | N-[2-[3-(2-aminoethylamino)-3-oxopropoxy]phenyl]-4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methylbenzamide |
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| SMILES | CN(C(=O)c1ccc(Cl)c(-c2cnc(C(F)(F)F)cc2C#N)c1)c1ccccc1OCCC(=O)NCCN |
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| InChI | InChI=1S/C26H23ClF3N5O3/c1-35(21-4-2-3-5-22(21)38-11-8-24(36)33-10-9-31)25(37)16-6-7-20(27)18(12-16)19-15-34-23(26(28,29)30)13-17(19)14-32/h2-7,12-13,15H,8-11,31H2,1H3,(H,33,36) |
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| InChIKey | HOFNJPVEKPZJAR-UHFFFAOYSA-N |
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| XLogP | 4.41 |
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| TPSA | 121.34 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 545.95 |
| LogP ≤ 5 | 4.41 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of N-[2-[3-(2-aminoethylamino)-3-oxopropoxy]phenyl]-4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methylbenzamide?
The IUPAC name of N-[2-[3-(2-aminoethylamino)-3-oxopropoxy]phenyl]-4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methylbenzamide (CID 59370362) is N-[2-[3-(2-aminoethylamino)-3-oxopropoxy]phenyl]-4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methylbenzamide.
What is the SMILES notation for N-[2-[3-(2-aminoethylamino)-3-oxopropoxy]phenyl]-4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methylbenzamide?
The canonical SMILES for N-[2-[3-(2-aminoethylamino)-3-oxopropoxy]phenyl]-4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methylbenzamide is CN(C(=O)c1ccc(Cl)c(-c2cnc(C(F)(F)F)cc2C#N)c1)c1ccccc1OCCC(=O)NCCN.
What is the InChIKey of N-[2-[3-(2-aminoethylamino)-3-oxopropoxy]phenyl]-4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methylbenzamide?
The InChIKey is HOFNJPVEKPZJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF3N5O3/c1-35(21-4-2-3-5-22(21)38-11-8-24(36)33-10-9-31)25(37)16-6-7-20(27)18(12-16)19-15-34-23(26(28,29)30)13-17(19)14-32/h2-7,12-13,15H,8-11,31H2,1H3,(H,33,36).
What are the key properties of N-[2-[3-(2-aminoethylamino)-3-oxopropoxy]phenyl]-4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methylbenzamide?
N-[2-[3-(2-aminoethylamino)-3-oxopropoxy]phenyl]-4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methylbenzamide has a molecular weight of 545.95 g/mol, XLogP of 4.41, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(2-aminoethylamino)-3-oxopropoxy]phenyl]-4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methylbenzamide is sourced from PubChem (CID 59370362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).