About N-[2-(4-cyanophenyl)ethyl]formamide;4-(3-fluoro-4-pyridinyl)-6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidine
N-[2-(4-cyanophenyl)ethyl]formamide;4-(3-fluoro-4-pyridinyl)-6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidine (PubChem CID 145433381) has the molecular formula C24H22F4N6O
and a molecular weight of 486.47 g/mol. Its IUPAC name is N-[2-(4-cyanophenyl)ethyl]formamide;4-(3-fluoro-4-pyridinyl)-6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidine.
Molecular Properties
| Compound Name | N-[2-(4-cyanophenyl)ethyl]formamide;4-(3-fluoro-4-pyridinyl)-6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidine |
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| PubChem CID | 145433381 |
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| Molecular Formula | C24H22F4N6O |
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| Molecular Weight | 486.47 g/mol |
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| Exact Mass | 486.18 |
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| IUPAC Name | N-[2-(4-cyanophenyl)ethyl]formamide;4-(3-fluoro-4-pyridinyl)-6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidine |
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| SMILES | Fc1cnccc1-c1cc(N2CCCC2)nc(C(F)(F)F)n1.N#Cc1ccc(CCNC=O)cc1 |
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| InChI | InChI=1S/C14H12F4N4.C10H10N2O/c15-10-8-19-4-3-9(10)11-7-12(22-5-1-2-6-22)21-13(20-11)14(16,17)18;11-7-10-3-1-9(2-4-10)5-6-12-8-13/h3-4,7-8H,1-2,5-6H2;1-4,8H,5-6H2,(H,12,13) |
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| InChIKey | NALCJYAGOXYGNQ-UHFFFAOYSA-N |
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| XLogP | 4.14 |
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| TPSA | 94.80 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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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
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 486.47 |
| LogP ≤ 5 | 4.14 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[2-(4-cyanophenyl)ethyl]formamide;4-(3-fluoro-4-pyridinyl)-6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidine?
The IUPAC name of N-[2-(4-cyanophenyl)ethyl]formamide;4-(3-fluoro-4-pyridinyl)-6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidine (CID 145433381) is N-[2-(4-cyanophenyl)ethyl]formamide;4-(3-fluoro-4-pyridinyl)-6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidine.
What is the SMILES notation for N-[2-(4-cyanophenyl)ethyl]formamide;4-(3-fluoro-4-pyridinyl)-6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidine?
The canonical SMILES for N-[2-(4-cyanophenyl)ethyl]formamide;4-(3-fluoro-4-pyridinyl)-6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidine is Fc1cnccc1-c1cc(N2CCCC2)nc(C(F)(F)F)n1.N#Cc1ccc(CCNC=O)cc1.
What is the InChIKey of N-[2-(4-cyanophenyl)ethyl]formamide;4-(3-fluoro-4-pyridinyl)-6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidine?
The InChIKey is NALCJYAGOXYGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F4N4.C10H10N2O/c15-10-8-19-4-3-9(10)11-7-12(22-5-1-2-6-22)21-13(20-11)14(16,17)18;11-7-10-3-1-9(2-4-10)5-6-12-8-13/h3-4,7-8H,1-2,5-6H2;1-4,8H,5-6H2,(H,12,13).
What are the key properties of N-[2-(4-cyanophenyl)ethyl]formamide;4-(3-fluoro-4-pyridinyl)-6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidine?
N-[2-(4-cyanophenyl)ethyl]formamide;4-(3-fluoro-4-pyridinyl)-6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidine has a molecular weight of 486.47 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-cyanophenyl)ethyl]formamide;4-(3-fluoro-4-pyridinyl)-6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 145433381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).