About N-[(S)-(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,3-difluorobutan-1-amine;2-prop-1-en-2-yloxypropane
N-[(S)-(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,3-difluorobutan-1-amine;2-prop-1-en-2-yloxypropane (PubChem CID 143473349) has the molecular formula C23H27ClF6N2O
and a molecular weight of 496.92 g/mol. Its IUPAC name is N-[(S)-(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,3-difluorobutan-1-amine;2-prop-1-en-2-yloxypropane.
Molecular Properties
| Compound Name | N-[(S)-(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,3-difluorobutan-1-amine;2-prop-1-en-2-yloxypropane |
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| PubChem CID | 143473349 |
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| Molecular Formula | C23H27ClF6N2O |
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| Molecular Weight | 496.92 g/mol |
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| Exact Mass | 496.17 |
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| IUPAC Name | N-[(S)-(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,3-difluorobutan-1-amine;2-prop-1-en-2-yloxypropane |
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| SMILES | C=C(C)OC(C)C.CC(F)(F)CCN[C@@H](c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1 |
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| InChI | InChI=1S/C17H15ClF6N2.C6H12O/c1-16(20,21)4-5-25-15(14-3-2-12(18)9-26-14)10-6-11(17(22,23)24)8-13(19)7-10;1-5(2)7-6(3)4/h2-3,6-9,15,25H,4-5H2,1H3;6H,1H2,2-4H3/t15-;/m0./s1 |
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| InChIKey | HSLLJJIHMWDSEG-RSAXXLAASA-N |
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| XLogP | 7.56 |
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| TPSA | 34.15 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 496.92 |
| LogP ≤ 5 | 7.56 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[(S)-(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,3-difluorobutan-1-amine;2-prop-1-en-2-yloxypropane?
The IUPAC name of N-[(S)-(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,3-difluorobutan-1-amine;2-prop-1-en-2-yloxypropane (CID 143473349) is N-[(S)-(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,3-difluorobutan-1-amine;2-prop-1-en-2-yloxypropane.
What is the SMILES notation for N-[(S)-(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,3-difluorobutan-1-amine;2-prop-1-en-2-yloxypropane?
The canonical SMILES for N-[(S)-(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,3-difluorobutan-1-amine;2-prop-1-en-2-yloxypropane is C=C(C)OC(C)C.CC(F)(F)CCN[C@@H](c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1.
What is the InChIKey of N-[(S)-(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,3-difluorobutan-1-amine;2-prop-1-en-2-yloxypropane?
The InChIKey is HSLLJJIHMWDSEG-RSAXXLAASA-N. The full InChI is InChI=1S/C17H15ClF6N2.C6H12O/c1-16(20,21)4-5-25-15(14-3-2-12(18)9-26-14)10-6-11(17(22,23)24)8-13(19)7-10;1-5(2)7-6(3)4/h2-3,6-9,15,25H,4-5H2,1H3;6H,1H2,2-4H3/t15-;/m0./s1.
What are the key properties of N-[(S)-(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,3-difluorobutan-1-amine;2-prop-1-en-2-yloxypropane?
N-[(S)-(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,3-difluorobutan-1-amine;2-prop-1-en-2-yloxypropane has a molecular weight of 496.92 g/mol, XLogP of 7.56, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,3-difluorobutan-1-amine;2-prop-1-en-2-yloxypropane is sourced from PubChem (CID 143473349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).