About N-[(3E)-3-[2-[3-[1-[5-(trifluoromethyl)-2-pyridinyl]cyclopropyl]phenyl]ethylidene]cyclopentyl]pyridine-3-carboxamide
N-[(3E)-3-[2-[3-[1-[5-(trifluoromethyl)-2-pyridinyl]cyclopropyl]phenyl]ethylidene]cyclopentyl]pyridine-3-carboxamide (PubChem CID 89463218) has the molecular formula C28H26F3N3O
and a molecular weight of 477.53 g/mol. Its IUPAC name is N-[(3E)-3-[2-[3-[1-[5-(trifluoromethyl)-2-pyridinyl]cyclopropyl]phenyl]ethylidene]cyclopentyl]pyridine-3-carboxamide.
Molecular Properties
| Compound Name | N-[(3E)-3-[2-[3-[1-[5-(trifluoromethyl)-2-pyridinyl]cyclopropyl]phenyl]ethylidene]cyclopentyl]pyridine-3-carboxamide |
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| PubChem CID | 89463218 |
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| Molecular Formula | C28H26F3N3O |
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| Molecular Weight | 477.53 g/mol |
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| Exact Mass | 477.20 |
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| IUPAC Name | N-[(3E)-3-[2-[3-[1-[5-(trifluoromethyl)-2-pyridinyl]cyclopropyl]phenyl]ethylidene]cyclopentyl]pyridine-3-carboxamide |
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| SMILES | O=C(NC1CC/C(=C\Cc2cccc(C3(c4ccc(C(F)(F)F)cn4)CC3)c2)C1)c1cccnc1 |
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| InChI | InChI=1S/C28H26F3N3O/c29-28(30,31)23-9-11-25(33-18-23)27(12-13-27)22-5-1-3-19(15-22)6-7-20-8-10-24(16-20)34-26(35)21-4-2-14-32-17-21/h1-5,7,9,11,14-15,17-18,24H,6,8,10,12-13,16H2,(H,34,35)/b20-7+ |
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| InChIKey | WXZOWVCDNHLTIE-IFRROFPPSA-N |
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| XLogP | 6.03 |
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| TPSA | 54.88 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 477.53 |
| LogP ≤ 5 | 6.03 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[(3E)-3-[2-[3-[1-[5-(trifluoromethyl)-2-pyridinyl]cyclopropyl]phenyl]ethylidene]cyclopentyl]pyridine-3-carboxamide?
The IUPAC name of N-[(3E)-3-[2-[3-[1-[5-(trifluoromethyl)-2-pyridinyl]cyclopropyl]phenyl]ethylidene]cyclopentyl]pyridine-3-carboxamide (CID 89463218) is N-[(3E)-3-[2-[3-[1-[5-(trifluoromethyl)-2-pyridinyl]cyclopropyl]phenyl]ethylidene]cyclopentyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(3E)-3-[2-[3-[1-[5-(trifluoromethyl)-2-pyridinyl]cyclopropyl]phenyl]ethylidene]cyclopentyl]pyridine-3-carboxamide?
The canonical SMILES for N-[(3E)-3-[2-[3-[1-[5-(trifluoromethyl)-2-pyridinyl]cyclopropyl]phenyl]ethylidene]cyclopentyl]pyridine-3-carboxamide is O=C(NC1CC/C(=C\Cc2cccc(C3(c4ccc(C(F)(F)F)cn4)CC3)c2)C1)c1cccnc1.
What is the InChIKey of N-[(3E)-3-[2-[3-[1-[5-(trifluoromethyl)-2-pyridinyl]cyclopropyl]phenyl]ethylidene]cyclopentyl]pyridine-3-carboxamide?
The InChIKey is WXZOWVCDNHLTIE-IFRROFPPSA-N. The full InChI is InChI=1S/C28H26F3N3O/c29-28(30,31)23-9-11-25(33-18-23)27(12-13-27)22-5-1-3-19(15-22)6-7-20-8-10-24(16-20)34-26(35)21-4-2-14-32-17-21/h1-5,7,9,11,14-15,17-18,24H,6,8,10,12-13,16H2,(H,34,35)/b20-7+.
What are the key properties of N-[(3E)-3-[2-[3-[1-[5-(trifluoromethyl)-2-pyridinyl]cyclopropyl]phenyl]ethylidene]cyclopentyl]pyridine-3-carboxamide?
N-[(3E)-3-[2-[3-[1-[5-(trifluoromethyl)-2-pyridinyl]cyclopropyl]phenyl]ethylidene]cyclopentyl]pyridine-3-carboxamide has a molecular weight of 477.53 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-3-[2-[3-[1-[5-(trifluoromethyl)-2-pyridinyl]cyclopropyl]phenyl]ethylidene]cyclopentyl]pyridine-3-carboxamide is sourced from PubChem (CID 89463218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).