About N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[5-[[(E)-3-(4-cyanophenyl)prop-2-enoyl]amino]pentyl]-1,4-diazepane-1-carboxamide
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[5-[[(E)-3-(4-cyanophenyl)prop-2-enoyl]amino]pentyl]-1,4-diazepane-1-carboxamide (PubChem CID 44529619) has the molecular formula C28H31ClF3N5O2
and a molecular weight of 562.04 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[5-[[(E)-3-(4-cyanophenyl)prop-2-enoyl]amino]pentyl]-1,4-diazepane-1-carboxamide.
Molecular Properties
| Compound Name | N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[5-[[(E)-3-(4-cyanophenyl)prop-2-enoyl]amino]pentyl]-1,4-diazepane-1-carboxamide |
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| PubChem CID | 44529619 |
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| Molecular Formula | C28H31ClF3N5O2 |
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| Molecular Weight | 562.04 g/mol |
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| Exact Mass | 561.21 |
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| IUPAC Name | N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[5-[[(E)-3-(4-cyanophenyl)prop-2-enoyl]amino]pentyl]-1,4-diazepane-1-carboxamide |
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| SMILES | N#Cc1ccc(/C=C/C(=O)NCCCCCN2CCCN(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1 |
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| InChI | InChI=1S/C28H31ClF3N5O2/c29-25-11-10-23(19-24(25)28(30,31)32)35-27(39)37-16-4-15-36(17-18-37)14-3-1-2-13-34-26(38)12-9-21-5-7-22(20-33)8-6-21/h5-12,19H,1-4,13-18H2,(H,34,38)(H,35,39)/b12-9+ |
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| InChIKey | XLMXACASIFTDQQ-FMIVXFBMSA-N |
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| XLogP | 5.77 |
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| TPSA | 88.47 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 562.04 |
| LogP ≤ 5 | 5.77 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
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 N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[5-[[(E)-3-(4-cyanophenyl)prop-2-enoyl]amino]pentyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[5-[[(E)-3-(4-cyanophenyl)prop-2-enoyl]amino]pentyl]-1,4-diazepane-1-carboxamide (CID 44529619) is N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[5-[[(E)-3-(4-cyanophenyl)prop-2-enoyl]amino]pentyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[5-[[(E)-3-(4-cyanophenyl)prop-2-enoyl]amino]pentyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[5-[[(E)-3-(4-cyanophenyl)prop-2-enoyl]amino]pentyl]-1,4-diazepane-1-carboxamide is N#Cc1ccc(/C=C/C(=O)NCCCCCN2CCCN(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[5-[[(E)-3-(4-cyanophenyl)prop-2-enoyl]amino]pentyl]-1,4-diazepane-1-carboxamide?
The InChIKey is XLMXACASIFTDQQ-FMIVXFBMSA-N. The full InChI is InChI=1S/C28H31ClF3N5O2/c29-25-11-10-23(19-24(25)28(30,31)32)35-27(39)37-16-4-15-36(17-18-37)14-3-1-2-13-34-26(38)12-9-21-5-7-22(20-33)8-6-21/h5-12,19H,1-4,13-18H2,(H,34,38)(H,35,39)/b12-9+.
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[5-[[(E)-3-(4-cyanophenyl)prop-2-enoyl]amino]pentyl]-1,4-diazepane-1-carboxamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[5-[[(E)-3-(4-cyanophenyl)prop-2-enoyl]amino]pentyl]-1,4-diazepane-1-carboxamide has a molecular weight of 562.04 g/mol, XLogP of 5.77, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[5-[[(E)-3-(4-cyanophenyl)prop-2-enoyl]amino]pentyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 44529619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).