About [4-[3-(1-fluoro-1-phosphanylethyl)anilino]-3-prop-1-en-2-ylphenyl]-[4-[1-(2-methylanilino)ethyl]piperidin-1-yl]methanone
[4-[3-(1-fluoro-1-phosphanylethyl)anilino]-3-prop-1-en-2-ylphenyl]-[4-[1-(2-methylanilino)ethyl]piperidin-1-yl]methanone (PubChem CID 177143251) has the molecular formula C32H39FN3OP
and a molecular weight of 531.66 g/mol. Its IUPAC name is [4-[3-(1-fluoro-1-phosphanylethyl)anilino]-3-prop-1-en-2-ylphenyl]-[4-[1-(2-methylanilino)ethyl]piperidin-1-yl]methanone.
Molecular Properties
| Compound Name | [4-[3-(1-fluoro-1-phosphanylethyl)anilino]-3-prop-1-en-2-ylphenyl]-[4-[1-(2-methylanilino)ethyl]piperidin-1-yl]methanone |
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| PubChem CID | 177143251 |
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| Molecular Formula | C32H39FN3OP |
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| Molecular Weight | 531.66 g/mol |
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| Exact Mass | 531.28 |
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| IUPAC Name | [4-[3-(1-fluoro-1-phosphanylethyl)anilino]-3-prop-1-en-2-ylphenyl]-[4-[1-(2-methylanilino)ethyl]piperidin-1-yl]methanone |
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| SMILES | C=C(C)c1cc(C(=O)N2CCC(C(C)Nc3ccccc3C)CC2)ccc1Nc1cccc(C(C)(F)P)c1 |
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| InChI | InChI=1S/C32H39FN3OP/c1-21(2)28-19-25(13-14-30(28)35-27-11-8-10-26(20-27)32(5,33)38)31(37)36-17-15-24(16-18-36)23(4)34-29-12-7-6-9-22(29)3/h6-14,19-20,23-24,34-35H,1,15-18,38H2,2-5H3 |
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| InChIKey | UXYQFVKQSFEBTD-UHFFFAOYSA-N |
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| XLogP | 8.14 |
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| TPSA | 44.37 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 531.66 |
| LogP ≤ 5 | 8.14 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[3-(1-fluoro-1-phosphanylethyl)anilino]-3-prop-1-en-2-ylphenyl]-[4-[1-(2-methylanilino)ethyl]piperidin-1-yl]methanone?
The IUPAC name of [4-[3-(1-fluoro-1-phosphanylethyl)anilino]-3-prop-1-en-2-ylphenyl]-[4-[1-(2-methylanilino)ethyl]piperidin-1-yl]methanone (CID 177143251) is [4-[3-(1-fluoro-1-phosphanylethyl)anilino]-3-prop-1-en-2-ylphenyl]-[4-[1-(2-methylanilino)ethyl]piperidin-1-yl]methanone.
What is the SMILES notation for [4-[3-(1-fluoro-1-phosphanylethyl)anilino]-3-prop-1-en-2-ylphenyl]-[4-[1-(2-methylanilino)ethyl]piperidin-1-yl]methanone?
The canonical SMILES for [4-[3-(1-fluoro-1-phosphanylethyl)anilino]-3-prop-1-en-2-ylphenyl]-[4-[1-(2-methylanilino)ethyl]piperidin-1-yl]methanone is C=C(C)c1cc(C(=O)N2CCC(C(C)Nc3ccccc3C)CC2)ccc1Nc1cccc(C(C)(F)P)c1.
What is the InChIKey of [4-[3-(1-fluoro-1-phosphanylethyl)anilino]-3-prop-1-en-2-ylphenyl]-[4-[1-(2-methylanilino)ethyl]piperidin-1-yl]methanone?
The InChIKey is UXYQFVKQSFEBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39FN3OP/c1-21(2)28-19-25(13-14-30(28)35-27-11-8-10-26(20-27)32(5,33)38)31(37)36-17-15-24(16-18-36)23(4)34-29-12-7-6-9-22(29)3/h6-14,19-20,23-24,34-35H,1,15-18,38H2,2-5H3.
What are the key properties of [4-[3-(1-fluoro-1-phosphanylethyl)anilino]-3-prop-1-en-2-ylphenyl]-[4-[1-(2-methylanilino)ethyl]piperidin-1-yl]methanone?
[4-[3-(1-fluoro-1-phosphanylethyl)anilino]-3-prop-1-en-2-ylphenyl]-[4-[1-(2-methylanilino)ethyl]piperidin-1-yl]methanone has a molecular weight of 531.66 g/mol, XLogP of 8.14, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(1-fluoro-1-phosphanylethyl)anilino]-3-prop-1-en-2-ylphenyl]-[4-[1-(2-methylanilino)ethyl]piperidin-1-yl]methanone is sourced from PubChem (CID 177143251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).