About (E)-N-[5-[4-[(4-chloro-2-fluorophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide
(E)-N-[5-[4-[(4-chloro-2-fluorophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide (PubChem CID 44529128) has the molecular formula C26H30Cl3FN4O2
and a molecular weight of 555.91 g/mol. Its IUPAC name is (E)-N-[5-[4-[(4-chloro-2-fluorophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide.
Molecular Properties
| Compound Name | (E)-N-[5-[4-[(4-chloro-2-fluorophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide |
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| PubChem CID | 44529128 |
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| Molecular Formula | C26H30Cl3FN4O2 |
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| Molecular Weight | 555.91 g/mol |
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| Exact Mass | 554.14 |
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| IUPAC Name | (E)-N-[5-[4-[(4-chloro-2-fluorophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide |
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| SMILES | O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(NC(=O)Nc2ccc(Cl)cc2F)CC1 |
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| InChI | InChI=1S/C26H30Cl3FN4O2/c27-19-6-8-24(23(30)17-19)33-26(36)32-20-10-14-34(15-11-20)13-3-1-2-12-31-25(35)9-5-18-4-7-21(28)22(29)16-18/h4-9,16-17,20H,1-3,10-15H2,(H,31,35)(H2,32,33,36)/b9-5+ |
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| InChIKey | QWPPTRDGCOIOSV-WEVVVXLNSA-N |
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| XLogP | 6.37 |
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| TPSA | 73.47 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 555.91 |
| LogP ≤ 5 | 6.37 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-N-[5-[4-[(4-chloro-2-fluorophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[5-[4-[(4-chloro-2-fluorophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide (CID 44529128) is (E)-N-[5-[4-[(4-chloro-2-fluorophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[5-[4-[(4-chloro-2-fluorophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[5-[4-[(4-chloro-2-fluorophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide is O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(NC(=O)Nc2ccc(Cl)cc2F)CC1.
What is the InChIKey of (E)-N-[5-[4-[(4-chloro-2-fluorophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide?
The InChIKey is QWPPTRDGCOIOSV-WEVVVXLNSA-N. The full InChI is InChI=1S/C26H30Cl3FN4O2/c27-19-6-8-24(23(30)17-19)33-26(36)32-20-10-14-34(15-11-20)13-3-1-2-12-31-25(35)9-5-18-4-7-21(28)22(29)16-18/h4-9,16-17,20H,1-3,10-15H2,(H,31,35)(H2,32,33,36)/b9-5+.
What are the key properties of (E)-N-[5-[4-[(4-chloro-2-fluorophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide?
(E)-N-[5-[4-[(4-chloro-2-fluorophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide has a molecular weight of 555.91 g/mol, XLogP of 6.37, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-[4-[(4-chloro-2-fluorophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 44529128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).